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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/LIN1140_HuR-54ef0067/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LIN1140_HuR-54ef0067/inputs/seq.fa: 1 curr_seq: _GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCUUUUCCAUCAUUGCCCACCAUAGUAUAUACUUUUUCUUUCUCUCUCUUUUUUCUAAUUUCCUUGUC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -274.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481335 (E_RNA) where: Base-Base interactions energy: -1.735 where: short stacking energy: -1.735 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -362.195196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.195196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.195196 (E_RNA) where: Base-Base interactions energy: -151.491 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.269 local terms energy: -210.434671 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -378.554323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.554323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.554323 (E_RNA) where: Base-Base interactions energy: -170.601 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.174 local terms energy: -207.778441 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -32.117 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -313.485458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.485458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.485458 (E_RNA) where: Base-Base interactions energy: -144.722 where: short stacking energy: -108.902 Base-Backbone interact. energy: 1.250 local terms energy: -170.012826 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -17.195 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -301.016675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.016675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.016675 (E_RNA) where: Base-Base interactions energy: -111.433 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.267 local terms energy: -189.317549 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -31.069 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -277.923988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.923988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.923988 (E_RNA) where: Base-Base interactions energy: -6.448 where: short stacking energy: -6.448 Base-Backbone interact. energy: -0.000 local terms energy: -271.476021 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -309.045092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.045092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.045092 (E_RNA) where: Base-Base interactions energy: -139.983 where: short stacking energy: -102.728 Base-Backbone interact. energy: 1.915 local terms energy: -170.976442 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -277.716667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.716667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.716667 (E_RNA) where: Base-Base interactions energy: -6.644 where: short stacking energy: -6.644 Base-Backbone interact. energy: -0.000 local terms energy: -271.072676 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -30.950 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -277.977023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.977023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.977023 (E_RNA) where: Base-Base interactions energy: -7.042 where: short stacking energy: -7.042 Base-Backbone interact. energy: -0.000 local terms energy: -270.934538 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -30.774 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -278.212541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.212541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.212541 (E_RNA) where: Base-Base interactions energy: -7.041 where: short stacking energy: -7.041 Base-Backbone interact. energy: -0.000 local terms energy: -271.171969 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -278.566095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.566095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.566095 (E_RNA) where: Base-Base interactions energy: -7.038 where: short stacking energy: -7.038 Base-Backbone interact. energy: -0.000 local terms energy: -271.527671 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.012 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -368.964407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.964407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.964407 (E_RNA) where: Base-Base interactions energy: -157.704 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.331 local terms energy: -210.930024 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -27.929 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -399.644472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.644472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.644472 (E_RNA) where: Base-Base interactions energy: -194.716 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.016 local terms energy: -204.911939 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -355.009680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.009680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.009680 (E_RNA) where: Base-Base interactions energy: -166.208 where: short stacking energy: -120.112 Base-Backbone interact. energy: 0.240 local terms energy: -189.041265 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -312.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.802024 (E_RNA) where: Base-Base interactions energy: -145.234 where: short stacking energy: -98.943 Base-Backbone interact. energy: 0.087 local terms energy: -167.654923 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -288.076650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.076650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.076650 (E_RNA) where: Base-Base interactions energy: -104.492 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.469 local terms energy: -183.115144 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -296.097829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.097829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.097829 (E_RNA) where: Base-Base interactions energy: -125.777 where: short stacking energy: -89.660 Base-Backbone interact. energy: 0.525 local terms energy: -170.845360 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -232.214325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.214325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.214325 (E_RNA) where: Base-Base interactions energy: -96.356 where: short stacking energy: -80.035 Base-Backbone interact. energy: -0.255 local terms energy: -135.603598 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -207.775092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.775092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.775092 (E_RNA) where: Base-Base interactions energy: -89.253 where: short stacking energy: -58.467 Base-Backbone interact. energy: 1.604 local terms energy: -120.126242 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: 3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -198.043736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.043736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.043736 (E_RNA) where: Base-Base interactions energy: -68.799 where: short stacking energy: -63.144 Base-Backbone interact. energy: 0.014 local terms energy: -129.258448 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -8.250 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -177.558646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.558646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.558646 (E_RNA) where: Base-Base interactions energy: -52.618 where: short stacking energy: -45.164 Base-Backbone interact. energy: -1.013 local terms energy: -123.927619 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -475.075528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.075528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.075528 (E_RNA) where: Base-Base interactions energy: -251.975 where: short stacking energy: -163.681 Base-Backbone interact. energy: -2.258 local terms energy: -220.842756 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -359.912135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.912135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.912135 (E_RNA) where: Base-Base interactions energy: -147.184 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.121 local terms energy: -212.607123 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -36.000 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -346.463007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.463007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.463007 (E_RNA) where: Base-Base interactions energy: -161.078 where: short stacking energy: -122.988 Base-Backbone interact. energy: -0.167 local terms energy: -185.217840 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -29.626 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -360.220657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.220657 (E_RNA) where: Base-Base interactions energy: -186.889 where: short stacking energy: -114.274 Base-Backbone interact. energy: -1.008 local terms energy: -172.323141 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -369.334898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.334898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.334898 (E_RNA) where: Base-Base interactions energy: -198.235 where: short stacking energy: -115.600 Base-Backbone interact. energy: 1.126 local terms energy: -172.225704 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -231.826079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.826079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.826079 (E_RNA) where: Base-Base interactions energy: -83.913 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.067 local terms energy: -147.846406 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -286.860587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.860587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.860587 (E_RNA) where: Base-Base interactions energy: -120.291 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.538 local terms energy: -166.031619 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -15.850 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -205.470125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.470125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.470125 (E_RNA) where: Base-Base interactions energy: -64.435 where: short stacking energy: -46.644 Base-Backbone interact. energy: 1.238 local terms energy: -142.273054 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: 2.511 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -189.373518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.373518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.373518 (E_RNA) where: Base-Base interactions energy: -62.468 where: short stacking energy: -49.700 Base-Backbone interact. energy: -0.819 local terms energy: -126.086449 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: 5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -185.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.580385 (E_RNA) where: Base-Base interactions energy: -61.305 where: short stacking energy: -58.064 Base-Backbone interact. energy: -1.858 local terms energy: -122.416667 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: 2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -494.463894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.463894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.463894 (E_RNA) where: Base-Base interactions energy: -284.775 where: short stacking energy: -180.691 Base-Backbone interact. energy: 0.367 local terms energy: -210.056590 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.879 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: 5 Temperature: 0.950000 Total energy: -417.911650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.911650 (E_RNA) where: Base-Base interactions energy: -214.268 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.440 local terms energy: -203.204161 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -335.513149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.513149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.513149 (E_RNA) where: Base-Base interactions energy: -149.210 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.336 local terms energy: -185.966920 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -386.217955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.217955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.217955 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -112.154 Base-Backbone interact. energy: 0.037 local terms energy: -177.839420 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -395.113476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.113476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.113476 (E_RNA) where: Base-Base interactions energy: -233.358 where: short stacking energy: -108.561 Base-Backbone interact. energy: 0.320 local terms energy: -162.075306 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -21.587 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -289.790017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.790017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.790017 (E_RNA) where: Base-Base interactions energy: -139.701 where: short stacking energy: -73.134 Base-Backbone interact. energy: -1.620 local terms energy: -148.468803 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -242.868111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.868111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.868111 (E_RNA) where: Base-Base interactions energy: -89.873 where: short stacking energy: -86.225 Base-Backbone interact. energy: 0.283 local terms energy: -153.278172 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -193.069276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.069276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.069276 (E_RNA) where: Base-Base interactions energy: -54.045 where: short stacking energy: -35.238 Base-Backbone interact. energy: 0.994 local terms energy: -140.017873 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: 4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -200.789333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.789333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.789333 (E_RNA) where: Base-Base interactions energy: -64.293 where: short stacking energy: -45.131 Base-Backbone interact. energy: -0.927 local terms energy: -135.569289 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -174.850046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.850046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.850046 (E_RNA) where: Base-Base interactions energy: -49.219 where: short stacking energy: -42.412 Base-Backbone interact. energy: 1.021 local terms energy: -126.651907 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: 7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -517.076466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.076466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.076466 (E_RNA) where: Base-Base interactions energy: -310.999 where: short stacking energy: -159.394 Base-Backbone interact. energy: -1.906 local terms energy: -204.171208 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -405.291131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.291131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.291131 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.268 local terms energy: -204.279586 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -406.044513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.044513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.044513 (E_RNA) where: Base-Base interactions energy: -237.940 where: short stacking energy: -101.731 Base-Backbone interact. energy: -1.007 local terms energy: -167.097436 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -294.522963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.522963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.522963 (E_RNA) where: Base-Base interactions energy: -121.702 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.633 local terms energy: -172.188619 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -407.411303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.411303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.411303 (E_RNA) where: Base-Base interactions energy: -224.081 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.945 local terms energy: -182.385540 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -309.888884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.888884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.888884 (E_RNA) where: Base-Base interactions energy: -131.205 where: short stacking energy: -92.832 Base-Backbone interact. energy: -1.769 local terms energy: -176.915186 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -14.673 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -208.581418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.581418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.581418 (E_RNA) where: Base-Base interactions energy: -61.860 where: short stacking energy: -40.972 Base-Backbone interact. energy: 2.550 local terms energy: -149.271592 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: 5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -213.656268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.656268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.656268 (E_RNA) where: Base-Base interactions energy: -55.552 where: short stacking energy: -50.537 Base-Backbone interact. energy: -0.651 local terms energy: -157.453765 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -5.683 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -202.518316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.518316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.518316 (E_RNA) where: Base-Base interactions energy: -71.553 where: short stacking energy: -53.073 Base-Backbone interact. energy: 1.471 local terms energy: -132.435429 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -197.283683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.283683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.283683 (E_RNA) where: Base-Base interactions energy: -58.915 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.207 local terms energy: -138.160767 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -6.984 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -515.424218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.424218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.424218 (E_RNA) where: Base-Base interactions energy: -294.610 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.160 local terms energy: -220.654195 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -434.434742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.434742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.434742 (E_RNA) where: Base-Base interactions energy: -216.690 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.859 local terms energy: -216.886108 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -43.919 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -406.204272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.204272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.204272 (E_RNA) where: Base-Base interactions energy: -240.022 where: short stacking energy: -114.125 Base-Backbone interact. energy: 4.974 local terms energy: -171.157130 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -392.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025992 (E_RNA) where: Base-Base interactions energy: -208.325 where: short stacking energy: -122.023 Base-Backbone interact. energy: -0.355 local terms energy: -183.345818 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -22.692 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -277.854960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.854960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.854960 (E_RNA) where: Base-Base interactions energy: -122.140 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.592 local terms energy: -155.122735 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -325.693047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.693047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.693047 (E_RNA) where: Base-Base interactions energy: -164.948 where: short stacking energy: -83.615 Base-Backbone interact. energy: -1.746 local terms energy: -158.999043 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -239.076197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.076197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.076197 (E_RNA) where: Base-Base interactions energy: -92.544 where: short stacking energy: -62.769 Base-Backbone interact. energy: -1.017 local terms energy: -145.515160 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -214.775577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.775577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.775577 (E_RNA) where: Base-Base interactions energy: -73.724 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.125 local terms energy: -140.926534 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: 3.820 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -196.916261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.916261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.916261 (E_RNA) where: Base-Base interactions energy: -59.510 where: short stacking energy: -49.976 Base-Backbone interact. energy: 3.026 local terms energy: -140.431485 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -174.673234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.673234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.673234 (E_RNA) where: Base-Base interactions energy: -44.272 where: short stacking energy: -35.438 Base-Backbone interact. energy: -1.575 local terms energy: -128.826443 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: 10.511 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -507.325194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.325194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.325194 (E_RNA) where: Base-Base interactions energy: -293.762 where: short stacking energy: -170.252 Base-Backbone interact. energy: -2.157 local terms energy: -211.406673 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -48.508 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -412.361753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.361753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.361753 (E_RNA) where: Base-Base interactions energy: -219.359 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.279 local terms energy: -192.723682 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -414.880254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.880254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.880254 (E_RNA) where: Base-Base interactions energy: -221.592 where: short stacking energy: -108.575 Base-Backbone interact. energy: 0.430 local terms energy: -193.718516 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -435.734303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.734303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.734303 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.204 local terms energy: -189.065223 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -317.251327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.251327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.251327 (E_RNA) where: Base-Base interactions energy: -147.119 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.130 local terms energy: -170.001670 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -21.486 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -253.367069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.367069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.367069 (E_RNA) where: Base-Base interactions energy: -87.489 where: short stacking energy: -75.988 Base-Backbone interact. energy: -2.253 local terms energy: -163.624872 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -268.077029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.077029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.077029 (E_RNA) where: Base-Base interactions energy: -107.721 where: short stacking energy: -69.052 Base-Backbone interact. energy: 1.374 local terms energy: -161.730067 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -13.049 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -209.917502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.917502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.917502 (E_RNA) where: Base-Base interactions energy: -69.731 where: short stacking energy: -61.462 Base-Backbone interact. energy: -0.503 local terms energy: -139.683344 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -22.852 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -219.325737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.325737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.325737 (E_RNA) where: Base-Base interactions energy: -84.297 where: short stacking energy: -72.965 Base-Backbone interact. energy: -0.506 local terms energy: -134.523098 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -187.979278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.979278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.979278 (E_RNA) where: Base-Base interactions energy: -56.950 where: short stacking energy: -51.624 Base-Backbone interact. energy: 2.571 local terms energy: -133.600638 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -499.719778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.719778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.719778 (E_RNA) where: Base-Base interactions energy: -305.526 where: short stacking energy: -165.849 Base-Backbone interact. energy: -1.163 local terms energy: -193.030702 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -33.720 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: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -418.489717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.489717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.489717 (E_RNA) where: Base-Base interactions energy: -210.734 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.046 local terms energy: -207.709377 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -428.630881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.630881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.630881 (E_RNA) where: Base-Base interactions energy: -245.516 where: short stacking energy: -133.670 Base-Backbone interact. energy: 0.269 local terms energy: -183.384578 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -30.887 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -415.459026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.459026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.459026 (E_RNA) where: Base-Base interactions energy: -232.742 where: short stacking energy: -124.649 Base-Backbone interact. energy: -1.959 local terms energy: -180.757979 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -294.094915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.094915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.094915 (E_RNA) where: Base-Base interactions energy: -122.428 where: short stacking energy: -90.706 Base-Backbone interact. energy: 1.079 local terms energy: -172.746350 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -14.943 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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -255.839202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.839202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.839202 (E_RNA) where: Base-Base interactions energy: -89.265 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.420 local terms energy: -166.154497 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -12.455 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: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -298.384491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.384491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.384491 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -73.393 Base-Backbone interact. energy: -0.349 local terms energy: -156.357442 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -219.822608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.822608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.822608 (E_RNA) where: Base-Base interactions energy: -101.719 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.010 local terms energy: -118.093577 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -184.537718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.537718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.537718 (E_RNA) where: Base-Base interactions energy: -53.588 where: short stacking energy: -50.836 Base-Backbone interact. energy: -0.224 local terms energy: -130.726229 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: 4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -187.165722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.165722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.165722 (E_RNA) where: Base-Base interactions energy: -58.376 where: short stacking energy: -53.538 Base-Backbone interact. energy: -0.597 local terms energy: -128.192666 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -1.555 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -523.384313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.384313 (E_RNA) where: Base-Base interactions energy: -305.006 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.919 local terms energy: -217.460009 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -399.127957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.127957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.127957 (E_RNA) where: Base-Base interactions energy: -218.093 where: short stacking energy: -144.238 Base-Backbone interact. energy: 1.711 local terms energy: -182.745689 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -466.117943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.117943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117943 (E_RNA) where: Base-Base interactions energy: -259.582 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.580 local terms energy: -205.955692 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -46.778 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -383.187147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.187147 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -112.457 Base-Backbone interact. energy: -3.175 local terms energy: -180.604643 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -27.187 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -308.198178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.198178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.198178 (E_RNA) where: Base-Base interactions energy: -137.935 where: short stacking energy: -104.266 Base-Backbone interact. energy: -0.210 local terms energy: -170.052927 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -286.067641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.067641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.067641 (E_RNA) where: Base-Base interactions energy: -125.264 where: short stacking energy: -62.181 Base-Backbone interact. energy: -0.917 local terms energy: -159.887126 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -5.485 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: 10 Temperature: 1.200000 Total energy: -288.476153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.476153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.476153 (E_RNA) where: Base-Base interactions energy: -126.755 where: short stacking energy: -86.388 Base-Backbone interact. energy: -1.221 local terms energy: -160.499362 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -253.583757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.583757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583757 (E_RNA) where: Base-Base interactions energy: -115.150 where: short stacking energy: -68.898 Base-Backbone interact. energy: -1.602 local terms energy: -136.832011 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -12.662 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -189.241481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.241481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.241481 (E_RNA) where: Base-Base interactions energy: -51.991 where: short stacking energy: -49.205 Base-Backbone interact. energy: -0.472 local terms energy: -136.778879 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -214.403683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.403683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.403683 (E_RNA) where: Base-Base interactions energy: -79.355 where: short stacking energy: -60.752 Base-Backbone interact. energy: 3.222 local terms energy: -138.270612 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: 2.207 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -547.952409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.952409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.952409 (E_RNA) where: Base-Base interactions energy: -323.642 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.673 local terms energy: -223.636999 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -47.051 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -487.371123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.371123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371123 (E_RNA) where: Base-Base interactions energy: -288.481 where: short stacking energy: -154.136 Base-Backbone interact. energy: 2.621 local terms energy: -201.511784 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -38.597 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: 11 Temperature: 1.000000 Total energy: -369.630939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.630939 (E_RNA) where: Base-Base interactions energy: -186.820 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.457 local terms energy: -182.353814 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -19.792 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -395.138501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.138501 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -125.552 Base-Backbone interact. energy: -1.412 local terms energy: -185.542866 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -287.110837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.110837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.110837 (E_RNA) where: Base-Base interactions energy: -123.207 where: short stacking energy: -97.443 Base-Backbone interact. energy: -0.403 local terms energy: -163.501220 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -375.434567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.434567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.434567 (E_RNA) where: Base-Base interactions energy: -216.180 where: short stacking energy: -116.175 Base-Backbone interact. energy: -0.873 local terms energy: -158.380978 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -287.099074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.099074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.099074 (E_RNA) where: Base-Base interactions energy: -139.044 where: short stacking energy: -98.859 Base-Backbone interact. energy: -0.343 local terms energy: -147.712906 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -251.198001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.198001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.198001 (E_RNA) where: Base-Base interactions energy: -116.216 where: short stacking energy: -73.817 Base-Backbone interact. energy: -1.015 local terms energy: -133.967426 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -204.055275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.055275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.055275 (E_RNA) where: Base-Base interactions energy: -69.008 where: short stacking energy: -56.335 Base-Backbone interact. energy: -0.597 local terms energy: -134.450266 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -168.006435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.006435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.006435 (E_RNA) where: Base-Base interactions energy: -58.123 where: short stacking energy: -56.468 Base-Backbone interact. energy: 3.699 local terms energy: -113.582810 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.806 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -543.656541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.656541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.656541 (E_RNA) where: Base-Base interactions energy: -309.215 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.253 local terms energy: -234.188452 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -45.940 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -491.146355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.146355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.146355 (E_RNA) where: Base-Base interactions energy: -282.065 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.600 local terms energy: -208.481310 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -41.549 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -420.769929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.769929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.769929 (E_RNA) where: Base-Base interactions energy: -220.018 where: short stacking energy: -140.066 Base-Backbone interact. energy: -2.166 local terms energy: -198.586630 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -367.172394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172394 (E_RNA) where: Base-Base interactions energy: -179.953 where: short stacking energy: -99.271 Base-Backbone interact. energy: 4.012 local terms energy: -191.231279 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -24.720 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -385.800999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.800999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.800999 (E_RNA) where: Base-Base interactions energy: -200.100 where: short stacking energy: -117.907 Base-Backbone interact. energy: -0.534 local terms energy: -185.166774 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -19.680 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -236.224947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.224947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.224947 (E_RNA) where: Base-Base interactions energy: -83.486 where: short stacking energy: -76.894 Base-Backbone interact. energy: 0.251 local terms energy: -152.990141 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -234.742727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.742727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.742727 (E_RNA) where: Base-Base interactions energy: -80.651 where: short stacking energy: -72.518 Base-Backbone interact. energy: -1.822 local terms energy: -152.269839 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -13.225 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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -233.832749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.832749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.832749 (E_RNA) where: Base-Base interactions energy: -85.429 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.636 local terms energy: -147.767475 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -2.750 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -200.544491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.544491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.544491 (E_RNA) where: Base-Base interactions energy: -58.195 where: short stacking energy: -56.158 Base-Backbone interact. energy: -2.472 local terms energy: -139.877173 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -9.783 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -177.996296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.996296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.996296 (E_RNA) where: Base-Base interactions energy: -60.604 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.640 local terms energy: -116.752095 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: 5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -540.079620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.079620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.079620 (E_RNA) where: Base-Base interactions energy: -322.645 where: short stacking energy: -182.233 Base-Backbone interact. energy: -0.702 local terms energy: -216.733222 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -517.234252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.234252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234252 (E_RNA) where: Base-Base interactions energy: -305.012 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.010 local terms energy: -212.213129 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -40.853 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -403.423670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.423670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.423670 (E_RNA) where: Base-Base interactions energy: -209.688 where: short stacking energy: -128.155 Base-Backbone interact. energy: -0.283 local terms energy: -193.452534 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -408.317092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.317092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.317092 (E_RNA) where: Base-Base interactions energy: -230.092 where: short stacking energy: -112.036 Base-Backbone interact. energy: -1.234 local terms energy: -176.991567 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -361.729315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.729315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.729315 (E_RNA) where: Base-Base interactions energy: -181.947 where: short stacking energy: -96.991 Base-Backbone interact. energy: -0.541 local terms energy: -179.241917 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -237.626936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.626936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.626936 (E_RNA) where: Base-Base interactions energy: -75.060 where: short stacking energy: -70.851 Base-Backbone interact. energy: -2.228 local terms energy: -160.339096 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -236.826764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.826764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.826764 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -54.660 Base-Backbone interact. energy: -0.671 local terms energy: -153.018206 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -220.972261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.972261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.972261 (E_RNA) where: Base-Base interactions energy: -65.847 where: short stacking energy: -59.479 Base-Backbone interact. energy: 0.065 local terms energy: -155.190300 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -200.272206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.272206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.272206 (E_RNA) where: Base-Base interactions energy: -52.674 where: short stacking energy: -48.352 Base-Backbone interact. energy: 2.766 local terms energy: -150.364541 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -9.887 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -184.754423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.754423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.754423 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.469 local terms energy: -115.874582 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -534.830349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830349 (E_RNA) where: Base-Base interactions energy: -316.471 where: short stacking energy: -177.836 Base-Backbone interact. energy: 0.101 local terms energy: -218.460448 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.667461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.667461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.667461 (E_RNA) where: Base-Base interactions energy: -318.694 where: short stacking energy: -179.395 Base-Backbone interact. energy: -0.498 local terms energy: -206.475619 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.728 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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -443.276719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.276719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.276719 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -125.408 Base-Backbone interact. energy: -0.914 local terms energy: -191.605024 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -398.775671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.775671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.775671 (E_RNA) where: Base-Base interactions energy: -227.053 where: short stacking energy: -130.824 Base-Backbone interact. energy: 0.636 local terms energy: -172.358331 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -330.503029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.503029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.503029 (E_RNA) where: Base-Base interactions energy: -162.010 where: short stacking energy: -101.978 Base-Backbone interact. energy: -2.302 local terms energy: -166.190450 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -246.774794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.774794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.774794 (E_RNA) where: Base-Base interactions energy: -85.062 where: short stacking energy: -81.316 Base-Backbone interact. energy: -0.630 local terms energy: -161.082196 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -15.706 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -229.165797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.165797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.165797 (E_RNA) where: Base-Base interactions energy: -79.159 where: short stacking energy: -78.892 Base-Backbone interact. energy: -1.327 local terms energy: -148.680115 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -247.604579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.604579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.604579 (E_RNA) where: Base-Base interactions energy: -113.555 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.756 local terms energy: -133.293299 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -224.763402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.763402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.763402 (E_RNA) where: Base-Base interactions energy: -77.663 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.893 local terms energy: -146.207802 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -9.003 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -184.319442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.319442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.319442 (E_RNA) where: Base-Base interactions energy: -54.407 where: short stacking energy: -40.507 Base-Backbone interact. energy: 0.564 local terms energy: -130.476962 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: 5.998 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -555.645403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645403 (E_RNA) where: Base-Base interactions energy: -325.581 where: short stacking energy: -168.452 Base-Backbone interact. energy: -3.231 local terms energy: -226.833441 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -35.098 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -529.804417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.804417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.804417 (E_RNA) where: Base-Base interactions energy: -315.320 where: short stacking energy: -175.069 Base-Backbone interact. energy: -1.122 local terms energy: -213.362622 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -26.264 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -444.174288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.174288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.174288 (E_RNA) where: Base-Base interactions energy: -262.598 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.876 local terms energy: -180.699857 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -22.535 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: 15 Temperature: 1.050000 Total energy: -375.717377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.717377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.717377 (E_RNA) where: Base-Base interactions energy: -202.469 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.533 local terms energy: -172.715143 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -361.442522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.442522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.442522 (E_RNA) where: Base-Base interactions energy: -192.375 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.397 local terms energy: -168.671154 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -266.520032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.520032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.520032 (E_RNA) where: Base-Base interactions energy: -98.329 where: short stacking energy: -85.014 Base-Backbone interact. energy: -1.555 local terms energy: -166.636181 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -237.708055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.708055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.708055 (E_RNA) where: Base-Base interactions energy: -97.351 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.431 local terms energy: -139.925706 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -253.776491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.776491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.776491 (E_RNA) where: Base-Base interactions energy: -117.922 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.589 local terms energy: -135.265542 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -186.930238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.930238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.930238 (E_RNA) where: Base-Base interactions energy: -55.235 where: short stacking energy: -54.903 Base-Backbone interact. energy: 1.713 local terms energy: -133.407956 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: 3.005 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -193.401536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.401536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.401536 (E_RNA) where: Base-Base interactions energy: -76.307 where: short stacking energy: -41.780 Base-Backbone interact. energy: -0.375 local terms energy: -116.719942 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: 7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -569.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.245804 (E_RNA) where: Base-Base interactions energy: -340.959 where: short stacking energy: -190.033 Base-Backbone interact. energy: -2.075 local terms energy: -226.211986 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -530.551970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.551970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.551970 (E_RNA) where: Base-Base interactions energy: -306.569 where: short stacking energy: -156.470 Base-Backbone interact. energy: -2.330 local terms energy: -221.652822 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -473.379916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.379916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.379916 (E_RNA) where: Base-Base interactions energy: -286.105 where: short stacking energy: -137.076 Base-Backbone interact. energy: 1.230 local terms energy: -188.504817 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -392.835042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.835042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.835042 (E_RNA) where: Base-Base interactions energy: -200.494 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.679 local terms energy: -191.661643 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -345.766601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.766601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.766601 (E_RNA) where: Base-Base interactions energy: -160.958 where: short stacking energy: -84.532 Base-Backbone interact. energy: 1.120 local terms energy: -185.928518 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -259.283682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.283682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.283682 (E_RNA) where: Base-Base interactions energy: -122.476 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.467 local terms energy: -136.340634 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -10.689 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: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -233.701947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.701947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.701947 (E_RNA) where: Base-Base interactions energy: -98.785 where: short stacking energy: -73.626 Base-Backbone interact. energy: -1.691 local terms energy: -133.225662 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -201.327340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.327340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.327340 (E_RNA) where: Base-Base interactions energy: -66.020 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.331 local terms energy: -134.976783 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -190.389424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.389424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.389424 (E_RNA) where: Base-Base interactions energy: -59.975 where: short stacking energy: -46.196 Base-Backbone interact. energy: -1.167 local terms energy: -129.247939 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: 7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -240.494696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.494696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.494696 (E_RNA) where: Base-Base interactions energy: -130.130 where: short stacking energy: -58.076 Base-Backbone interact. energy: 5.528 local terms energy: -115.892175 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: 8.255 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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -541.479510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.479510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.479510 (E_RNA) where: Base-Base interactions energy: -327.879 where: short stacking energy: -180.590 Base-Backbone interact. energy: -1.516 local terms energy: -212.084487 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -44.024 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -478.927499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.927499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.927499 (E_RNA) where: Base-Base interactions energy: -284.722 where: short stacking energy: -148.719 Base-Backbone interact. energy: -1.078 local terms energy: -193.127437 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -509.376442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.376442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.376442 (E_RNA) where: Base-Base interactions energy: -306.169 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.532 local terms energy: -202.674699 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -403.249999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.249999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.249999 (E_RNA) where: Base-Base interactions energy: -197.016 where: short stacking energy: -130.485 Base-Backbone interact. energy: -1.129 local terms energy: -205.104589 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -356.347345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.347345 (E_RNA) where: Base-Base interactions energy: -174.676 where: short stacking energy: -102.928 Base-Backbone interact. energy: -0.138 local terms energy: -181.533650 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -252.129637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.129637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.129637 (E_RNA) where: Base-Base interactions energy: -91.146 where: short stacking energy: -77.093 Base-Backbone interact. energy: 0.252 local terms energy: -161.235694 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -10.794 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: 17 Temperature: 1.200000 Total energy: -217.290580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.290580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.290580 (E_RNA) where: Base-Base interactions energy: -69.325 where: short stacking energy: -44.470 Base-Backbone interact. energy: -1.251 local terms energy: -146.714830 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -208.566841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.566841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.566841 (E_RNA) where: Base-Base interactions energy: -61.162 where: short stacking energy: -56.632 Base-Backbone interact. energy: -1.724 local terms energy: -145.680837 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -188.269728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.269728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.269728 (E_RNA) where: Base-Base interactions energy: -57.135 where: short stacking energy: -46.169 Base-Backbone interact. energy: 2.055 local terms energy: -133.189236 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -27.213 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -256.757366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.757366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.757366 (E_RNA) where: Base-Base interactions energy: -110.091 where: short stacking energy: -58.579 Base-Backbone interact. energy: -0.804 local terms energy: -145.861613 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -560.317654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317654 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -167.162 Base-Backbone interact. energy: -3.117 local terms energy: -227.507971 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -48.415 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -499.430759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.430759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.430759 (E_RNA) where: Base-Base interactions energy: -298.469 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.329 local terms energy: -200.632446 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -43.404 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.485429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485429 (E_RNA) where: Base-Base interactions energy: -297.537 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.415 local terms energy: -219.533742 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -30.522 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: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -416.382121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.382121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.382121 (E_RNA) where: Base-Base interactions energy: -214.059 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.905 local terms energy: -201.417690 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -370.935248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.935248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.935248 (E_RNA) where: Base-Base interactions energy: -195.091 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.132 local terms energy: -175.712791 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -243.674160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.674160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.674160 (E_RNA) where: Base-Base interactions energy: -85.686 where: short stacking energy: -71.171 Base-Backbone interact. energy: -0.044 local terms energy: -157.944290 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -213.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.045510 (E_RNA) where: Base-Base interactions energy: -75.167 where: short stacking energy: -55.521 Base-Backbone interact. energy: -0.571 local terms energy: -137.307907 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: 5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -214.644107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.644107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.644107 (E_RNA) where: Base-Base interactions energy: -75.069 where: short stacking energy: -73.389 Base-Backbone interact. energy: 0.629 local terms energy: -140.204082 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -11.240 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -259.652526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.652526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.652526 (E_RNA) where: Base-Base interactions energy: -115.806 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.690 local terms energy: -143.156523 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -174.995861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.995861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.995861 (E_RNA) where: Base-Base interactions energy: -47.048 where: short stacking energy: -38.841 Base-Backbone interact. energy: -0.247 local terms energy: -127.700275 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -24.336 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -563.317842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317842 (E_RNA) where: Base-Base interactions energy: -349.747 where: short stacking energy: -186.674 Base-Backbone interact. energy: -2.646 local terms energy: -210.924364 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -496.587543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587543 (E_RNA) where: Base-Base interactions energy: -295.695 where: short stacking energy: -127.569 Base-Backbone interact. energy: 0.263 local terms energy: -201.155291 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -539.057204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.057204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.057204 (E_RNA) where: Base-Base interactions energy: -312.431 where: short stacking energy: -184.759 Base-Backbone interact. energy: -0.287 local terms energy: -226.339668 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -454.255682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.255682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.255682 (E_RNA) where: Base-Base interactions energy: -270.088 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.627 local terms energy: -183.540937 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -36.084 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -353.174199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.174199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.174199 (E_RNA) where: Base-Base interactions energy: -183.797 where: short stacking energy: -104.866 Base-Backbone interact. energy: -1.132 local terms energy: -168.245621 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -250.154626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.154626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.154626 (E_RNA) where: Base-Base interactions energy: -106.752 where: short stacking energy: -80.842 Base-Backbone interact. energy: 0.549 local terms energy: -143.951641 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -3.042 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -246.784069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.784069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.784069 (E_RNA) where: Base-Base interactions energy: -91.593 where: short stacking energy: -84.200 Base-Backbone interact. energy: -1.543 local terms energy: -153.648234 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -275.410345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.410345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.410345 (E_RNA) where: Base-Base interactions energy: -126.533 where: short stacking energy: -72.700 Base-Backbone interact. energy: 3.771 local terms energy: -152.648313 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -5.684 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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -199.191053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.191053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.191053 (E_RNA) where: Base-Base interactions energy: -74.785 where: short stacking energy: -65.372 Base-Backbone interact. energy: 0.263 local terms energy: -124.669334 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -181.704501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.704501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.704501 (E_RNA) where: Base-Base interactions energy: -59.557 where: short stacking energy: -57.533 Base-Backbone interact. energy: 0.423 local terms energy: -122.570039 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -547.461800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.461800 (E_RNA) where: Base-Base interactions energy: -332.097 where: short stacking energy: -142.522 Base-Backbone interact. energy: -1.283 local terms energy: -214.081661 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -506.982224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.982224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.982224 (E_RNA) where: Base-Base interactions energy: -301.350 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.647 local terms energy: -204.985176 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -544.477775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.477775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477775 (E_RNA) where: Base-Base interactions energy: -320.938 where: short stacking energy: -178.330 Base-Backbone interact. energy: -0.111 local terms energy: -223.427901 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -413.117108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.117108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.117108 (E_RNA) where: Base-Base interactions energy: -212.105 where: short stacking energy: -134.942 Base-Backbone interact. energy: -3.516 local terms energy: -197.496542 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -365.196420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.196420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.196420 (E_RNA) where: Base-Base interactions energy: -193.878 where: short stacking energy: -107.253 Base-Backbone interact. energy: 2.174 local terms energy: -173.492820 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -21.720 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -330.739878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.739878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.739878 (E_RNA) where: Base-Base interactions energy: -153.299 where: short stacking energy: -91.938 Base-Backbone interact. energy: -0.856 local terms energy: -176.584043 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -30.784 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -297.959734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.959734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.959734 (E_RNA) where: Base-Base interactions energy: -133.338 where: short stacking energy: -80.761 Base-Backbone interact. energy: 1.034 local terms energy: -165.655621 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -205.012286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.012286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.012286 (E_RNA) where: Base-Base interactions energy: -74.299 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.276 local terms energy: -130.438171 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -195.154704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.154704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.154704 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.754 local terms energy: -128.321981 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -6.531 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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -175.835235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.835235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.835235 (E_RNA) where: Base-Base interactions energy: -54.581 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.705 local terms energy: -120.549387 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: 12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -564.989646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989646 (E_RNA) where: Base-Base interactions energy: -342.461 where: short stacking energy: -164.165 Base-Backbone interact. energy: -2.606 local terms energy: -219.922961 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -499.509966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.509966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.509966 (E_RNA) where: Base-Base interactions energy: -286.061 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.402 local terms energy: -213.047666 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -534.224116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.224116 (E_RNA) where: Base-Base interactions energy: -315.999 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.606 local terms energy: -217.618444 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -387.937660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.937660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.937660 (E_RNA) where: Base-Base interactions energy: -188.560 where: short stacking energy: -112.511 Base-Backbone interact. energy: 0.240 local terms energy: -199.617905 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -365.976507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.976507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976507 (E_RNA) where: Base-Base interactions energy: -190.964 where: short stacking energy: -90.830 Base-Backbone interact. energy: 0.575 local terms energy: -175.588150 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -21.476 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -311.616406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.616406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.616406 (E_RNA) where: Base-Base interactions energy: -154.846 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.298 local terms energy: -156.472406 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -297.823322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.823322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.823322 (E_RNA) where: Base-Base interactions energy: -127.557 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.492 local terms energy: -169.774769 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -213.657392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.657392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.657392 (E_RNA) where: Base-Base interactions energy: -76.930 where: short stacking energy: -54.443 Base-Backbone interact. energy: -0.106 local terms energy: -136.621538 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -193.553610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.553610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.553610 (E_RNA) where: Base-Base interactions energy: -50.739 where: short stacking energy: -49.695 Base-Backbone interact. energy: -2.445 local terms energy: -140.369419 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -184.426606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.426606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.426606 (E_RNA) where: Base-Base interactions energy: -57.003 where: short stacking energy: -41.940 Base-Backbone interact. energy: 6.268 local terms energy: -133.691866 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -574.088259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088259 (E_RNA) where: Base-Base interactions energy: -347.948 where: short stacking energy: -176.101 Base-Backbone interact. energy: -1.055 local terms energy: -225.085577 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -520.541726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.541726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.541726 (E_RNA) where: Base-Base interactions energy: -315.406 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.998 local terms energy: -204.137000 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -487.164296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.164296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.164296 (E_RNA) where: Base-Base interactions energy: -286.653 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.292 local terms energy: -200.219340 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -376.550091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.550091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.550091 (E_RNA) where: Base-Base interactions energy: -194.017 where: short stacking energy: -134.053 Base-Backbone interact. energy: 0.240 local terms energy: -182.773182 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -353.851440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.851440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.851440 (E_RNA) where: Base-Base interactions energy: -183.865 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.319 local terms energy: -169.668089 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -16.422 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: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -286.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.977899 (E_RNA) where: Base-Base interactions energy: -132.929 where: short stacking energy: -75.789 Base-Backbone interact. energy: 0.507 local terms energy: -154.555568 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -300.525879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.525879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.525879 (E_RNA) where: Base-Base interactions energy: -138.717 where: short stacking energy: -84.947 Base-Backbone interact. energy: -1.934 local terms energy: -159.874724 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -209.921242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.921242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921242 (E_RNA) where: Base-Base interactions energy: -68.629 where: short stacking energy: -58.518 Base-Backbone interact. energy: 0.645 local terms energy: -141.937499 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -183.135894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.135894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.135894 (E_RNA) where: Base-Base interactions energy: -53.535 where: short stacking energy: -43.526 Base-Backbone interact. energy: -2.605 local terms energy: -126.995745 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: 4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -175.599271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.599271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.599271 (E_RNA) where: Base-Base interactions energy: -55.841 where: short stacking energy: -40.445 Base-Backbone interact. energy: 0.448 local terms energy: -120.206213 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: 12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -556.890572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.890572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.890572 (E_RNA) where: Base-Base interactions energy: -347.535 where: short stacking energy: -163.465 Base-Backbone interact. energy: 0.912 local terms energy: -210.268041 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -31.776 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -547.779402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779402 (E_RNA) where: Base-Base interactions energy: -339.310 where: short stacking energy: -159.624 Base-Backbone interact. energy: 5.052 local terms energy: -213.521572 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -532.005535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005535 (E_RNA) where: Base-Base interactions energy: -327.592 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.164 local terms energy: -204.249150 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -47.736 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -372.156817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.156817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.156817 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -101.916 Base-Backbone interact. energy: -0.819 local terms energy: -180.592047 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -381.653828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.653828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.653828 (E_RNA) where: Base-Base interactions energy: -187.812 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.624 local terms energy: -193.218516 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -26.919 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -346.971340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.971340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.971340 (E_RNA) where: Base-Base interactions energy: -174.145 where: short stacking energy: -115.730 Base-Backbone interact. energy: -1.036 local terms energy: -171.790694 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -295.776417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.776417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.776417 (E_RNA) where: Base-Base interactions energy: -140.907 where: short stacking energy: -81.261 Base-Backbone interact. energy: 0.151 local terms energy: -155.020226 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -227.570344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.570344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.570344 (E_RNA) where: Base-Base interactions energy: -92.644 where: short stacking energy: -75.425 Base-Backbone interact. energy: 0.142 local terms energy: -135.068233 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -211.648381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.648381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.648381 (E_RNA) where: Base-Base interactions energy: -85.234 where: short stacking energy: -66.311 Base-Backbone interact. energy: 0.675 local terms energy: -127.089770 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -182.111679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.111679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.111679 (E_RNA) where: Base-Base interactions energy: -60.006 where: short stacking energy: -55.095 Base-Backbone interact. energy: 2.713 local terms energy: -124.818836 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -576.484405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484405 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -177.481 Base-Backbone interact. energy: -1.495 local terms energy: -210.220878 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -535.811157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811157 (E_RNA) where: Base-Base interactions energy: -320.598 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.318 local terms energy: -214.895118 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -36.484 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -503.576473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.576473 (E_RNA) where: Base-Base interactions energy: -306.124 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.553 local terms energy: -196.899893 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -407.599433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.599433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.599433 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.806 local terms energy: -188.675275 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -361.810167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.810167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.810167 (E_RNA) where: Base-Base interactions energy: -191.000 where: short stacking energy: -112.633 Base-Backbone interact. energy: -0.360 local terms energy: -170.450227 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -27.772 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -323.376687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.376687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376687 (E_RNA) where: Base-Base interactions energy: -182.075 where: short stacking energy: -105.402 Base-Backbone interact. energy: -1.374 local terms energy: -139.927850 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -222.243665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.243665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.243665 (E_RNA) where: Base-Base interactions energy: -79.357 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.583 local terms energy: -142.304062 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -8.581 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -238.907804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.907804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.907804 (E_RNA) where: Base-Base interactions energy: -112.144 where: short stacking energy: -71.445 Base-Backbone interact. energy: 1.577 local terms energy: -128.340684 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: 9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -204.624392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.624392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.624392 (E_RNA) where: Base-Base interactions energy: -57.757 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.577 local terms energy: -146.290477 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: 1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -184.012179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.012179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.012179 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -53.428 Base-Backbone interact. energy: -1.771 local terms energy: -127.035542 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: 9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -586.527101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527101 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -174.122 Base-Backbone interact. energy: -1.252 local terms energy: -213.394645 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -531.362523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.362523 (E_RNA) where: Base-Base interactions energy: -309.061 where: short stacking energy: -174.707 Base-Backbone interact. energy: 0.585 local terms energy: -222.886203 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -51.758 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -497.367946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.367946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367946 (E_RNA) where: Base-Base interactions energy: -292.009 where: short stacking energy: -156.927 Base-Backbone interact. energy: -1.590 local terms energy: -203.768961 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -384.104228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.104228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.104228 (E_RNA) where: Base-Base interactions energy: -193.847 where: short stacking energy: -122.422 Base-Backbone interact. energy: 1.454 local terms energy: -191.711627 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -24.055 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -400.811094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.811094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.811094 (E_RNA) where: Base-Base interactions energy: -234.248 where: short stacking energy: -111.995 Base-Backbone interact. energy: 1.659 local terms energy: -168.222295 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -15.430 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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -311.611146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.611146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.611146 (E_RNA) where: Base-Base interactions energy: -147.501 where: short stacking energy: -81.120 Base-Backbone interact. energy: 2.026 local terms energy: -166.135906 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -285.067661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.067661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.067661 (E_RNA) where: Base-Base interactions energy: -131.336 where: short stacking energy: -86.847 Base-Backbone interact. energy: -1.589 local terms energy: -152.142844 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -14.531 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -203.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.588881 (E_RNA) where: Base-Base interactions energy: -75.900 where: short stacking energy: -52.711 Base-Backbone interact. energy: 0.753 local terms energy: -128.442279 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: 2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -188.802473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.802473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.802473 (E_RNA) where: Base-Base interactions energy: -62.057 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.764 local terms energy: -125.981859 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -13.626 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: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -190.693355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.693355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.693355 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -39.908 Base-Backbone interact. energy: 0.617 local terms energy: -138.199350 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: 1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -594.362091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.362091 (E_RNA) where: Base-Base interactions energy: -372.677 where: short stacking energy: -177.144 Base-Backbone interact. energy: -2.708 local terms energy: -218.977274 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -536.536103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.536103 (E_RNA) where: Base-Base interactions energy: -335.337 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.797 local terms energy: -200.401948 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -46.138 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: 26 Temperature: 1.000000 Total energy: -501.466110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.466110 (E_RNA) where: Base-Base interactions energy: -307.615 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.442 local terms energy: -193.408907 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -44.663 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -406.042504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.042504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.042504 (E_RNA) where: Base-Base interactions energy: -219.540 where: short stacking energy: -138.671 Base-Backbone interact. energy: 1.124 local terms energy: -187.626839 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -373.239073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.239073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.239073 (E_RNA) where: Base-Base interactions energy: -197.677 where: short stacking energy: -85.508 Base-Backbone interact. energy: -1.565 local terms energy: -173.997664 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -354.654191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.654191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.654191 (E_RNA) where: Base-Base interactions energy: -184.586 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.125 local terms energy: -169.943028 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -18.158 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -294.285870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.285870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.285870 (E_RNA) where: Base-Base interactions energy: -146.475 where: short stacking energy: -86.962 Base-Backbone interact. energy: -0.493 local terms energy: -147.317255 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -210.578617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.578617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.578617 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -59.507 Base-Backbone interact. energy: -1.133 local terms energy: -140.755537 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -204.008692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.008692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.008692 (E_RNA) where: Base-Base interactions energy: -92.340 where: short stacking energy: -58.514 Base-Backbone interact. energy: 1.975 local terms energy: -113.644365 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: 9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -199.074881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.074881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.074881 (E_RNA) where: Base-Base interactions energy: -69.112 where: short stacking energy: -51.661 Base-Backbone interact. energy: -1.040 local terms energy: -128.923124 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: 10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -556.634787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.634787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634787 (E_RNA) where: Base-Base interactions energy: -342.981 where: short stacking energy: -165.390 Base-Backbone interact. energy: 0.184 local terms energy: -213.837365 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -550.628569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628569 (E_RNA) where: Base-Base interactions energy: -330.066 where: short stacking energy: -190.037 Base-Backbone interact. energy: -0.236 local terms energy: -220.326559 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -35.189 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -502.525882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.525882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525882 (E_RNA) where: Base-Base interactions energy: -313.239 where: short stacking energy: -158.381 Base-Backbone interact. energy: 1.895 local terms energy: -191.181619 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -422.441112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.441112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.441112 (E_RNA) where: Base-Base interactions energy: -232.764 where: short stacking energy: -140.214 Base-Backbone interact. energy: 0.313 local terms energy: -189.990550 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -383.739055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.739055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.739055 (E_RNA) where: Base-Base interactions energy: -209.074 where: short stacking energy: -121.259 Base-Backbone interact. energy: -1.207 local terms energy: -173.457824 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -333.884110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.884110 (E_RNA) where: Base-Base interactions energy: -174.208 where: short stacking energy: -96.035 Base-Backbone interact. energy: 1.142 local terms energy: -160.818700 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -287.460001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.460001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.460001 (E_RNA) where: Base-Base interactions energy: -134.400 where: short stacking energy: -96.276 Base-Backbone interact. energy: -0.942 local terms energy: -152.118293 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -12.736 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: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -200.510326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.510326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.510326 (E_RNA) where: Base-Base interactions energy: -78.826 where: short stacking energy: -70.061 Base-Backbone interact. energy: -1.222 local terms energy: -120.462820 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -191.629405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.629405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.629405 (E_RNA) where: Base-Base interactions energy: -77.302 where: short stacking energy: -43.358 Base-Backbone interact. energy: -2.031 local terms energy: -112.296909 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: 11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -221.700391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.700391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.700391 (E_RNA) where: Base-Base interactions energy: -77.947 where: short stacking energy: -67.036 Base-Backbone interact. energy: 4.571 local terms energy: -148.324597 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -549.980843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.980843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980843 (E_RNA) where: Base-Base interactions energy: -333.437 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.072 local terms energy: -216.471583 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -30.772 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: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -534.204257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204257 (E_RNA) where: Base-Base interactions energy: -313.577 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.170 local terms energy: -220.456886 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -53.290 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -517.707964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.707964 (E_RNA) where: Base-Base interactions energy: -301.688 where: short stacking energy: -154.185 Base-Backbone interact. energy: -1.641 local terms energy: -214.378999 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -39.033 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -406.489210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.489210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.489210 (E_RNA) where: Base-Base interactions energy: -221.523 where: short stacking energy: -132.621 Base-Backbone interact. energy: -1.140 local terms energy: -183.825745 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -371.190466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.190466 (E_RNA) where: Base-Base interactions energy: -202.106 where: short stacking energy: -117.580 Base-Backbone interact. energy: -0.250 local terms energy: -168.834713 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -19.100 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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -317.977075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.977075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.977075 (E_RNA) where: Base-Base interactions energy: -145.124 where: short stacking energy: -92.033 Base-Backbone interact. energy: -0.347 local terms energy: -172.505808 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -294.616992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.616992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.616992 (E_RNA) where: Base-Base interactions energy: -151.926 where: short stacking energy: -70.239 Base-Backbone interact. energy: 0.730 local terms energy: -143.421774 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: 5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -213.353149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.353149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.353149 (E_RNA) where: Base-Base interactions energy: -78.265 where: short stacking energy: -56.261 Base-Backbone interact. energy: -1.017 local terms energy: -134.070636 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: 2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -209.200972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.200972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.200972 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.792 local terms energy: -140.603351 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: 5.898 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -194.380837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.380837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.380837 (E_RNA) where: Base-Base interactions energy: -61.468 where: short stacking energy: -59.226 Base-Backbone interact. energy: 0.205 local terms energy: -133.118585 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -590.631955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.631955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631955 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -173.270 Base-Backbone interact. energy: -2.044 local terms energy: -226.716296 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -550.495051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495051 (E_RNA) where: Base-Base interactions energy: -323.215 where: short stacking energy: -199.567 Base-Backbone interact. energy: -0.021 local terms energy: -227.258984 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -522.273482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.273482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.273482 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -158.769 Base-Backbone interact. energy: -1.479 local terms energy: -213.472449 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -46.851 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -401.244243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.244243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.244243 (E_RNA) where: Base-Base interactions energy: -210.196 where: short stacking energy: -100.773 Base-Backbone interact. energy: -0.421 local terms energy: -190.626732 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -26.829 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -355.172317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.172317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.172317 (E_RNA) where: Base-Base interactions energy: -181.477 where: short stacking energy: -98.298 Base-Backbone interact. energy: -1.783 local terms energy: -171.911695 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -317.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202564 (E_RNA) where: Base-Base interactions energy: -140.655 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.462 local terms energy: -176.086057 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -289.040693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.040693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.040693 (E_RNA) where: Base-Base interactions energy: -135.926 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.781 local terms energy: -152.333769 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -16.983 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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -222.798523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.798523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.798523 (E_RNA) where: Base-Base interactions energy: -68.464 where: short stacking energy: -61.562 Base-Backbone interact. energy: -1.757 local terms energy: -152.577062 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -202.266439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.266439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.266439 (E_RNA) where: Base-Base interactions energy: -57.544 where: short stacking energy: -52.113 Base-Backbone interact. energy: -1.330 local terms energy: -143.392176 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: 4.643 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -206.331652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.331652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.331652 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -68.076 Base-Backbone interact. energy: 0.794 local terms energy: -125.134396 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -578.816750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.816750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816750 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.679 local terms energy: -213.725555 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -51.752 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -562.028857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.028857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.028857 (E_RNA) where: Base-Base interactions energy: -344.928 where: short stacking energy: -189.851 Base-Backbone interact. energy: -0.119 local terms energy: -216.981681 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -53.509 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -508.891741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891741 (E_RNA) where: Base-Base interactions energy: -303.859 where: short stacking energy: -144.998 Base-Backbone interact. energy: 0.314 local terms energy: -205.346518 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -428.060652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.060652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.060652 (E_RNA) where: Base-Base interactions energy: -240.082 where: short stacking energy: -132.484 Base-Backbone interact. energy: 0.141 local terms energy: -188.120266 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -379.853845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.853845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.853845 (E_RNA) where: Base-Base interactions energy: -196.243 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.247 local terms energy: -183.364839 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -304.843765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.843765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.843765 (E_RNA) where: Base-Base interactions energy: -156.424 where: short stacking energy: -87.686 Base-Backbone interact. energy: 7.231 local terms energy: -155.651190 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -290.479306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.479306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.479306 (E_RNA) where: Base-Base interactions energy: -145.354 where: short stacking energy: -89.625 Base-Backbone interact. energy: -0.803 local terms energy: -144.322323 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -214.481123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.481123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.481123 (E_RNA) where: Base-Base interactions energy: -74.352 where: short stacking energy: -55.903 Base-Backbone interact. energy: 1.216 local terms energy: -141.345005 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -199.245962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.245962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.245962 (E_RNA) where: Base-Base interactions energy: -56.953 where: short stacking energy: -44.541 Base-Backbone interact. energy: -0.816 local terms energy: -141.477331 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -191.710337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.710337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.710337 (E_RNA) where: Base-Base interactions energy: -63.219 where: short stacking energy: -54.884 Base-Backbone interact. energy: -1.021 local terms energy: -127.470621 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -593.338779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.338779 (E_RNA) where: Base-Base interactions energy: -352.731 where: short stacking energy: -187.624 Base-Backbone interact. energy: -1.672 local terms energy: -238.935863 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -58.588 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -551.049800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.049800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.049800 (E_RNA) where: Base-Base interactions energy: -341.837 where: short stacking energy: -183.292 Base-Backbone interact. energy: -0.440 local terms energy: -208.773001 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -51.148 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -454.451178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.451178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.451178 (E_RNA) where: Base-Base interactions energy: -256.581 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.322 local terms energy: -197.547912 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -29.294 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -461.676210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.676210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.676210 (E_RNA) where: Base-Base interactions energy: -269.695 where: short stacking energy: -148.065 Base-Backbone interact. energy: -1.332 local terms energy: -190.648664 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -34.489 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -387.684279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.684279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.684279 (E_RNA) where: Base-Base interactions energy: -214.603 where: short stacking energy: -108.910 Base-Backbone interact. energy: 2.648 local terms energy: -175.729729 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -306.235129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.235129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.235129 (E_RNA) where: Base-Base interactions energy: -138.606 where: short stacking energy: -89.375 Base-Backbone interact. energy: -0.195 local terms energy: -167.434068 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -34.249 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -310.665732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.665732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.665732 (E_RNA) where: Base-Base interactions energy: -146.976 where: short stacking energy: -82.912 Base-Backbone interact. energy: 2.025 local terms energy: -165.714931 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -14.318 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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -201.950681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.950681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.950681 (E_RNA) where: Base-Base interactions energy: -68.286 where: short stacking energy: -65.861 Base-Backbone interact. energy: 0.568 local terms energy: -134.232479 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -187.208909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.208909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.208909 (E_RNA) where: Base-Base interactions energy: -69.613 where: short stacking energy: -43.091 Base-Backbone interact. energy: -0.082 local terms energy: -117.513871 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: 13.092 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -189.658374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.658374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.658374 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.069 local terms energy: -125.223064 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -620.343225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.343225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.343225 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -182.212 Base-Backbone interact. energy: -0.225 local terms energy: -236.094249 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -545.182747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.182747 (E_RNA) where: Base-Base interactions energy: -325.223 where: short stacking energy: -179.803 Base-Backbone interact. energy: -1.496 local terms energy: -218.464280 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -464.598458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.598458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.598458 (E_RNA) where: Base-Base interactions energy: -263.592 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.861 local terms energy: -200.144959 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -35.223 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: 32 Temperature: 1.050000 Total energy: -458.592454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.592454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.592454 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -145.802 Base-Backbone interact. energy: -1.429 local terms energy: -192.003920 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -403.080455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.080455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.080455 (E_RNA) where: Base-Base interactions energy: -219.437 where: short stacking energy: -121.752 Base-Backbone interact. energy: -1.067 local terms energy: -182.576513 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -313.846247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.846247 (E_RNA) where: Base-Base interactions energy: -172.242 where: short stacking energy: -123.548 Base-Backbone interact. energy: -1.539 local terms energy: -140.064635 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -303.640797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.640797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.640797 (E_RNA) where: Base-Base interactions energy: -147.203 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.250 local terms energy: -156.187366 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -215.421477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.421477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.421477 (E_RNA) where: Base-Base interactions energy: -53.719 where: short stacking energy: -49.482 Base-Backbone interact. energy: 1.032 local terms energy: -162.733985 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -2.795 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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -196.603783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.603783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.603783 (E_RNA) where: Base-Base interactions energy: -66.974 where: short stacking energy: -62.170 Base-Backbone interact. energy: 0.200 local terms energy: -129.829413 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -199.174440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.174440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.174440 (E_RNA) where: Base-Base interactions energy: -59.338 where: short stacking energy: -56.328 Base-Backbone interact. energy: -0.576 local terms energy: -139.260755 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -6.802 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -591.952031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.952031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952031 (E_RNA) where: Base-Base interactions energy: -366.087 where: short stacking energy: -199.409 Base-Backbone interact. energy: -0.081 local terms energy: -225.783447 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -555.006876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006876 (E_RNA) where: Base-Base interactions energy: -326.283 where: short stacking energy: -177.051 Base-Backbone interact. energy: -0.933 local terms energy: -227.791181 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -493.465040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.465040 (E_RNA) where: Base-Base interactions energy: -282.036 where: short stacking energy: -174.302 Base-Backbone interact. energy: 0.544 local terms energy: -211.973305 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -50.064 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -426.578179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.578179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.578179 (E_RNA) where: Base-Base interactions energy: -249.418 where: short stacking energy: -120.198 Base-Backbone interact. energy: 0.423 local terms energy: -177.583431 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -348.392663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.392663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.392663 (E_RNA) where: Base-Base interactions energy: -176.750 where: short stacking energy: -110.312 Base-Backbone interact. energy: -0.618 local terms energy: -171.024437 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -311.368339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.368339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.368339 (E_RNA) where: Base-Base interactions energy: -160.550 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.879 local terms energy: -149.939050 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -292.995080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.995080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.995080 (E_RNA) where: Base-Base interactions energy: -141.347 where: short stacking energy: -79.121 Base-Backbone interact. energy: -1.448 local terms energy: -150.200231 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -214.361894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.361894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.361894 (E_RNA) where: Base-Base interactions energy: -79.135 where: short stacking energy: -69.618 Base-Backbone interact. energy: -0.829 local terms energy: -134.397962 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -8.827 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: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -218.598448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.598448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.598448 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -60.634 Base-Backbone interact. energy: -0.034 local terms energy: -140.052989 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: 3.895 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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -215.441381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.441381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.441381 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -50.923 Base-Backbone interact. energy: 2.307 local terms energy: -142.371775 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -595.075608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.075608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075608 (E_RNA) where: Base-Base interactions energy: -367.290 where: short stacking energy: -189.822 Base-Backbone interact. energy: -1.398 local terms energy: -226.387594 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -545.743563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743563 (E_RNA) where: Base-Base interactions energy: -321.696 where: short stacking energy: -182.638 Base-Backbone interact. energy: -0.567 local terms energy: -223.480681 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -479.398937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.398937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.398937 (E_RNA) where: Base-Base interactions energy: -269.192 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.077 local terms energy: -210.130091 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -469.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302704 (E_RNA) where: Base-Base interactions energy: -259.015 where: short stacking energy: -140.022 Base-Backbone interact. energy: -1.944 local terms energy: -208.343920 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -41.359 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -335.192235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.192235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.192235 (E_RNA) where: Base-Base interactions energy: -171.507 where: short stacking energy: -102.548 Base-Backbone interact. energy: 0.056 local terms energy: -163.741353 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -291.042428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.042428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.042428 (E_RNA) where: Base-Base interactions energy: -126.824 where: short stacking energy: -94.815 Base-Backbone interact. energy: -0.432 local terms energy: -163.786431 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -291.040509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.040509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.040509 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -85.386 Base-Backbone interact. energy: -0.732 local terms energy: -142.029267 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -9.886 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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -215.312786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.312786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.312786 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -57.428 Base-Backbone interact. energy: 0.054 local terms energy: -142.135746 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -203.948549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.948549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.948549 (E_RNA) where: Base-Base interactions energy: -59.130 where: short stacking energy: -50.587 Base-Backbone interact. energy: -2.562 local terms energy: -142.255948 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: 7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -192.708364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.708364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.708364 (E_RNA) where: Base-Base interactions energy: -55.191 where: short stacking energy: -33.202 Base-Backbone interact. energy: -0.954 local terms energy: -136.564103 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -583.303571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303571 (E_RNA) where: Base-Base interactions energy: -346.715 where: short stacking energy: -176.241 Base-Backbone interact. energy: -1.087 local terms energy: -235.501471 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -57.121 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -548.490021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.490021 (E_RNA) where: Base-Base interactions energy: -319.879 where: short stacking energy: -182.223 Base-Backbone interact. energy: -0.212 local terms energy: -228.399338 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -512.861862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.861862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.861862 (E_RNA) where: Base-Base interactions energy: -308.000 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.260 local terms energy: -204.601565 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -449.749988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.749988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.749988 (E_RNA) where: Base-Base interactions energy: -261.688 where: short stacking energy: -135.967 Base-Backbone interact. energy: 3.185 local terms energy: -191.247007 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -347.370349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.370349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.370349 (E_RNA) where: Base-Base interactions energy: -173.545 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.570 local terms energy: -173.255438 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -14.816 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -293.227124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.227124 (E_RNA) where: Base-Base interactions energy: -142.486 where: short stacking energy: -92.710 Base-Backbone interact. energy: 1.135 local terms energy: -151.875422 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -265.844709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.844709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.844709 (E_RNA) where: Base-Base interactions energy: -114.444 where: short stacking energy: -72.586 Base-Backbone interact. energy: -1.554 local terms energy: -149.846000 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -17.163 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -212.440509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.440509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.440509 (E_RNA) where: Base-Base interactions energy: -71.828 where: short stacking energy: -55.874 Base-Backbone interact. energy: -1.027 local terms energy: -139.585773 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -0.252 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -199.510818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.510818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.510818 (E_RNA) where: Base-Base interactions energy: -51.147 where: short stacking energy: -46.197 Base-Backbone interact. energy: 0.030 local terms energy: -148.393532 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -4.581 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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -190.194674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.194674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.194674 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -42.929 Base-Backbone interact. energy: 0.207 local terms energy: -133.031838 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: 5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -595.685314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.685314 (E_RNA) where: Base-Base interactions energy: -367.780 where: short stacking energy: -190.055 Base-Backbone interact. energy: 0.263 local terms energy: -228.168805 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -555.704403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704403 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -168.398 Base-Backbone interact. energy: 1.671 local terms energy: -225.223737 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -53.627 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -516.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.150502 (E_RNA) where: Base-Base interactions energy: -317.873 where: short stacking energy: -163.684 Base-Backbone interact. energy: -1.181 local terms energy: -197.096138 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -44.988 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -457.810579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.810579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.810579 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -136.658 Base-Backbone interact. energy: -1.903 local terms energy: -200.448678 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -316.844997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.844997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.844997 (E_RNA) where: Base-Base interactions energy: -146.969 where: short stacking energy: -76.752 Base-Backbone interact. energy: 0.325 local terms energy: -170.200543 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -3.720 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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -301.436779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.436779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.436779 (E_RNA) where: Base-Base interactions energy: -140.062 where: short stacking energy: -92.740 Base-Backbone interact. energy: 0.661 local terms energy: -162.035312 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -28.803 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -290.742040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.742040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.742040 (E_RNA) where: Base-Base interactions energy: -148.476 where: short stacking energy: -103.591 Base-Backbone interact. energy: -2.589 local terms energy: -139.677554 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -2.017 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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -241.053139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.053139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.053139 (E_RNA) where: Base-Base interactions energy: -100.894 where: short stacking energy: -65.753 Base-Backbone interact. energy: 1.186 local terms energy: -141.345060 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -191.945652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.945652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.945652 (E_RNA) where: Base-Base interactions energy: -83.512 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.990 local terms energy: -107.443220 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: 4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -183.426505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.426505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.426505 (E_RNA) where: Base-Base interactions energy: -70.099 where: short stacking energy: -53.216 Base-Backbone interact. energy: -0.502 local terms energy: -112.825182 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: 5.290 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -600.357907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357907 (E_RNA) where: Base-Base interactions energy: -357.866 where: short stacking energy: -189.548 Base-Backbone interact. energy: 0.932 local terms energy: -243.423883 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -581.843766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.843766 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -196.898 Base-Backbone interact. energy: 1.990 local terms energy: -220.441699 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -511.819881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.819881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.819881 (E_RNA) where: Base-Base interactions energy: -301.671 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.521 local terms energy: -209.627098 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -474.340166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.340166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.340166 (E_RNA) where: Base-Base interactions energy: -268.490 where: short stacking energy: -153.015 Base-Backbone interact. energy: 0.699 local terms energy: -206.549165 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -45.465 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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -328.070313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.070313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.070313 (E_RNA) where: Base-Base interactions energy: -154.839 where: short stacking energy: -96.899 Base-Backbone interact. energy: -1.556 local terms energy: -171.675751 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -301.137161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.137161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.137161 (E_RNA) where: Base-Base interactions energy: -144.119 where: short stacking energy: -98.892 Base-Backbone interact. energy: 1.708 local terms energy: -158.726617 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -236.165682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.165682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.165682 (E_RNA) where: Base-Base interactions energy: -89.700 where: short stacking energy: -64.962 Base-Backbone interact. energy: -1.481 local terms energy: -144.984695 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -1.872 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: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -208.422312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.422312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.422312 (E_RNA) where: Base-Base interactions energy: -79.227 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.791 local terms energy: -128.404231 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -13.236 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -193.252548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.252548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.252548 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -50.226 Base-Backbone interact. energy: 0.510 local terms energy: -133.959732 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -192.332812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.332812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.332812 (E_RNA) where: Base-Base interactions energy: -65.445 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.842 local terms energy: -126.045264 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: 7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -615.672350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.672350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.672350 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -199.452 Base-Backbone interact. energy: -0.895 local terms energy: -241.228196 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -583.425970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425970 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.177 local terms energy: -225.213824 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -517.904924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.904924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904924 (E_RNA) where: Base-Base interactions energy: -303.614 where: short stacking energy: -158.086 Base-Backbone interact. energy: 0.199 local terms energy: -214.490147 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -47.384 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -441.569110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.569110 (E_RNA) where: Base-Base interactions energy: -257.797 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.423 local terms energy: -183.348534 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -40.589 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: 38 Temperature: 1.100000 Total energy: -312.217077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.217077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.217077 (E_RNA) where: Base-Base interactions energy: -143.442 where: short stacking energy: -91.480 Base-Backbone interact. energy: -0.621 local terms energy: -168.154630 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -330.651797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.651797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.651797 (E_RNA) where: Base-Base interactions energy: -162.829 where: short stacking energy: -112.882 Base-Backbone interact. energy: -1.144 local terms energy: -166.678034 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -250.524884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.524884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.524884 (E_RNA) where: Base-Base interactions energy: -87.924 where: short stacking energy: -54.521 Base-Backbone interact. energy: 1.335 local terms energy: -163.936847 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -8.141 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -229.171266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.171266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.171266 (E_RNA) where: Base-Base interactions energy: -85.021 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.354 local terms energy: -143.796851 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -12.131 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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -193.120678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.120678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.120678 (E_RNA) where: Base-Base interactions energy: -63.455 where: short stacking energy: -54.040 Base-Backbone interact. energy: 0.606 local terms energy: -130.271498 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: 3.457 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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -183.811049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.811049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.811049 (E_RNA) where: Base-Base interactions energy: -55.158 where: short stacking energy: -51.305 Base-Backbone interact. energy: -2.393 local terms energy: -126.259828 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -618.144858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.144858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.144858 (E_RNA) where: Base-Base interactions energy: -368.364 where: short stacking energy: -203.738 Base-Backbone interact. energy: -0.355 local terms energy: -249.426121 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -582.067623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067623 (E_RNA) where: Base-Base interactions energy: -363.026 where: short stacking energy: -181.239 Base-Backbone interact. energy: -0.436 local terms energy: -218.606399 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -529.375940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.375940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.375940 (E_RNA) where: Base-Base interactions energy: -318.258 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.476 local terms energy: -210.641444 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -443.143012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.143012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.143012 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.458 local terms energy: -184.238357 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -331.979838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.979838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.979838 (E_RNA) where: Base-Base interactions energy: -175.861 where: short stacking energy: -100.468 Base-Backbone interact. energy: 0.272 local terms energy: -156.390354 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -342.176106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.176106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.176106 (E_RNA) where: Base-Base interactions energy: -182.810 where: short stacking energy: -103.694 Base-Backbone interact. energy: 0.918 local terms energy: -160.283345 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -232.234398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.234398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.234398 (E_RNA) where: Base-Base interactions energy: -92.078 where: short stacking energy: -77.974 Base-Backbone interact. energy: -0.350 local terms energy: -139.806404 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: 4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -213.899438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.899438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.899438 (E_RNA) where: Base-Base interactions energy: -80.591 where: short stacking energy: -70.405 Base-Backbone interact. energy: -0.449 local terms energy: -132.860358 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -13.986 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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -196.408704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.408704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.408704 (E_RNA) where: Base-Base interactions energy: -60.725 where: short stacking energy: -42.781 Base-Backbone interact. energy: -0.781 local terms energy: -134.903344 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -2.737 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -178.865874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.865874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.865874 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -38.645 Base-Backbone interact. energy: 0.324 local terms energy: -137.547187 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -0.391 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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -605.155629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.155629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155629 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -204.894 Base-Backbone interact. energy: -0.125 local terms energy: -232.191518 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -31.155 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -571.328921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328921 (E_RNA) where: Base-Base interactions energy: -345.678 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.066 local terms energy: -225.584404 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -561.559499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559499 (E_RNA) where: Base-Base interactions energy: -335.388 where: short stacking energy: -193.599 Base-Backbone interact. energy: -0.670 local terms energy: -225.501891 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -29.097 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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -469.216225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.216225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.216225 (E_RNA) where: Base-Base interactions energy: -263.629 where: short stacking energy: -136.273 Base-Backbone interact. energy: 0.626 local terms energy: -206.212806 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -348.359184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.359184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.359184 (E_RNA) where: Base-Base interactions energy: -193.514 where: short stacking energy: -107.192 Base-Backbone interact. energy: -0.652 local terms energy: -154.192845 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -360.764562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.764562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.764562 (E_RNA) where: Base-Base interactions energy: -182.203 where: short stacking energy: -120.837 Base-Backbone interact. energy: 0.952 local terms energy: -179.513284 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -218.735184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.735184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.735184 (E_RNA) where: Base-Base interactions energy: -59.133 where: short stacking energy: -52.874 Base-Backbone interact. energy: 1.472 local terms energy: -161.074888 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -208.143746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.143746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.143746 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.331 local terms energy: -141.987058 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -191.504136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.504136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.504136 (E_RNA) where: Base-Base interactions energy: -56.994 where: short stacking energy: -52.131 Base-Backbone interact. energy: -0.091 local terms energy: -134.419115 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: 9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -193.100113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.100113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.100113 (E_RNA) where: Base-Base interactions energy: -77.903 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.321 local terms energy: -114.875820 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -4.175 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: 41 Temperature: 0.900000 Total energy: -624.294507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.294507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.294507 (E_RNA) where: Base-Base interactions energy: -371.465 where: short stacking energy: -207.812 Base-Backbone interact. energy: -0.229 local terms energy: -252.600095 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -588.975611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975611 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.251 local terms energy: -214.877433 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.015783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.015783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015783 (E_RNA) where: Base-Base interactions energy: -351.366 where: short stacking energy: -188.138 Base-Backbone interact. energy: -1.080 local terms energy: -223.569670 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -441.143543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.143543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.143543 (E_RNA) where: Base-Base interactions energy: -244.217 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.284 local terms energy: -196.641867 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -39.016 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -344.447490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.447490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.447490 (E_RNA) where: Base-Base interactions energy: -179.605 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.614 local terms energy: -164.228694 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -344.170552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.170552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.170552 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -106.873 Base-Backbone interact. energy: 0.411 local terms energy: -169.408564 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -23.644 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -214.658046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.658046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.658046 (E_RNA) where: Base-Base interactions energy: -66.733 where: short stacking energy: -64.220 Base-Backbone interact. energy: 0.385 local terms energy: -148.310127 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -2.414 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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -223.176538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.176538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.176538 (E_RNA) where: Base-Base interactions energy: -80.851 where: short stacking energy: -59.901 Base-Backbone interact. energy: -0.150 local terms energy: -142.175638 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: 6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -192.506382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.506382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.506382 (E_RNA) where: Base-Base interactions energy: -47.289 where: short stacking energy: -37.499 Base-Backbone interact. energy: -2.065 local terms energy: -143.151865 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -194.711870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.711870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.711870 (E_RNA) where: Base-Base interactions energy: -58.839 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.489 local terms energy: -135.383894 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: 4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -608.591170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.591170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.591170 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -211.336 Base-Backbone interact. energy: -0.582 local terms energy: -230.089510 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -34.211 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -583.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155683 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -186.870 Base-Backbone interact. energy: -0.391 local terms energy: -227.735576 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -63.618 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -601.980384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.980384 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -173.802 Base-Backbone interact. energy: -1.801 local terms energy: -225.598217 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -49.450 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: 42 Temperature: 1.050000 Total energy: -433.683127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.683127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.683127 (E_RNA) where: Base-Base interactions energy: -236.886 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.222 local terms energy: -196.574730 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -323.066040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.066040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.066040 (E_RNA) where: Base-Base interactions energy: -164.557 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.817 local terms energy: -157.691675 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -312.098201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.098201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.098201 (E_RNA) where: Base-Base interactions energy: -147.334 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.530 local terms energy: -164.234643 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -252.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.474375 (E_RNA) where: Base-Base interactions energy: -91.163 where: short stacking energy: -69.534 Base-Backbone interact. energy: -0.224 local terms energy: -161.087634 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -7.538 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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -215.772120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.772120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.772120 (E_RNA) where: Base-Base interactions energy: -83.299 where: short stacking energy: -72.685 Base-Backbone interact. energy: 0.688 local terms energy: -133.160715 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -197.253019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.253019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.253019 (E_RNA) where: Base-Base interactions energy: -73.969 where: short stacking energy: -64.100 Base-Backbone interact. energy: -0.105 local terms energy: -123.179026 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: 6.060 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -184.348930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.348930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.348930 (E_RNA) where: Base-Base interactions energy: -67.469 where: short stacking energy: -47.058 Base-Backbone interact. energy: 0.059 local terms energy: -116.938495 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: 8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -612.780555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.780555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.780555 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -176.803 Base-Backbone interact. energy: -1.501 local terms energy: -240.940082 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -609.759207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.759207 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -195.532 Base-Backbone interact. energy: 1.140 local terms energy: -218.143636 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -525.632123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.632123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632123 (E_RNA) where: Base-Base interactions energy: -313.507 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.389 local terms energy: -211.736119 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -36.876 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -374.511418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.511418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.511418 (E_RNA) where: Base-Base interactions energy: -194.873 where: short stacking energy: -123.282 Base-Backbone interact. energy: 0.581 local terms energy: -180.219583 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -381.622681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.622681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.622681 (E_RNA) where: Base-Base interactions energy: -198.468 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.279 local terms energy: -182.876350 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -327.710787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.710787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.710787 (E_RNA) where: Base-Base interactions energy: -162.983 where: short stacking energy: -102.916 Base-Backbone interact. energy: -2.641 local terms energy: -162.086088 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -211.532647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.532647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.532647 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -57.231 Base-Backbone interact. energy: 1.093 local terms energy: -146.849932 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -196.993293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.993293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.993293 (E_RNA) where: Base-Base interactions energy: -64.976 where: short stacking energy: -64.861 Base-Backbone interact. energy: -1.177 local terms energy: -130.841075 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -195.623039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.623039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.623039 (E_RNA) where: Base-Base interactions energy: -77.732 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.577 local terms energy: -117.314439 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -183.674926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.674926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.674926 (E_RNA) where: Base-Base interactions energy: -55.226 where: short stacking energy: -42.991 Base-Backbone interact. energy: -1.150 local terms energy: -127.299678 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: 7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -632.272552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.272552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.272552 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -188.873 Base-Backbone interact. energy: -0.633 local terms energy: -231.719440 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -61.147 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -597.419109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419109 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -190.011 Base-Backbone interact. energy: -0.388 local terms energy: -223.588076 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -60.251 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: 44 Temperature: 1.000000 Total energy: -529.371560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.371560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371560 (E_RNA) where: Base-Base interactions energy: -314.742 where: short stacking energy: -177.618 Base-Backbone interact. energy: -0.431 local terms energy: -214.199196 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -391.811047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.811047 (E_RNA) where: Base-Base interactions energy: -205.866 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.644 local terms energy: -185.301524 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -382.927602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.927602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.927602 (E_RNA) where: Base-Base interactions energy: -192.984 where: short stacking energy: -123.407 Base-Backbone interact. energy: -1.149 local terms energy: -188.794966 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -351.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.495938 (E_RNA) where: Base-Base interactions energy: -182.256 where: short stacking energy: -106.855 Base-Backbone interact. energy: -0.169 local terms energy: -169.070999 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -226.207810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.207810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.207810 (E_RNA) where: Base-Base interactions energy: -87.321 where: short stacking energy: -69.078 Base-Backbone interact. energy: 3.458 local terms energy: -142.344231 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -207.784041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.784041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.784041 (E_RNA) where: Base-Base interactions energy: -69.891 where: short stacking energy: -61.005 Base-Backbone interact. energy: 0.740 local terms energy: -138.633472 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: 2.962 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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -191.668373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.668373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.668373 (E_RNA) where: Base-Base interactions energy: -58.676 where: short stacking energy: -51.184 Base-Backbone interact. energy: 0.445 local terms energy: -133.436952 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -191.469697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.469697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.469697 (E_RNA) where: Base-Base interactions energy: -60.802 where: short stacking energy: -51.554 Base-Backbone interact. energy: 0.264 local terms energy: -130.932403 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -4.495 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -641.597722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.597722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.597722 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -201.391 Base-Backbone interact. energy: 0.392 local terms energy: -235.356436 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -595.136816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136816 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -186.042 Base-Backbone interact. energy: 1.494 local terms energy: -221.583818 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -51.028 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -515.265743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265743 (E_RNA) where: Base-Base interactions energy: -296.133 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.576 local terms energy: -218.556431 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -53.500 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -391.450825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.450825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.450825 (E_RNA) where: Base-Base interactions energy: -221.097 where: short stacking energy: -117.977 Base-Backbone interact. energy: 0.825 local terms energy: -171.178708 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -22.193 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: 45 Temperature: 1.100000 Total energy: -361.351660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.351660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.351660 (E_RNA) where: Base-Base interactions energy: -173.459 where: short stacking energy: -101.243 Base-Backbone interact. energy: 0.249 local terms energy: -188.141411 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -20.571 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: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -339.142602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.142602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.142602 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.746 local terms energy: -159.827895 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -211.261198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.261198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.261198 (E_RNA) where: Base-Base interactions energy: -76.119 where: short stacking energy: -58.505 Base-Backbone interact. energy: 0.752 local terms energy: -135.894173 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: 6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -207.281522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.281522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.281522 (E_RNA) where: Base-Base interactions energy: -54.367 where: short stacking energy: -52.229 Base-Backbone interact. energy: 0.269 local terms energy: -153.183120 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -3.682 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: 45 Temperature: 1.300000 Total energy: -200.902139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.902139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.902139 (E_RNA) where: Base-Base interactions energy: -64.375 where: short stacking energy: -49.426 Base-Backbone interact. energy: 0.955 local terms energy: -137.482477 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: 9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -175.020488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.020488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.020488 (E_RNA) where: Base-Base interactions energy: -61.005 where: short stacking energy: -40.304 Base-Backbone interact. energy: 0.678 local terms energy: -114.693061 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: 4.524 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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -643.970631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.970631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.970631 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -197.849 Base-Backbone interact. energy: 0.280 local terms energy: -233.805148 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -54.853 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -608.496991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.496991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496991 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -201.633 Base-Backbone interact. energy: -1.066 local terms energy: -231.871154 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -66.709 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -518.892547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.892547 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.428 local terms energy: -213.124735 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.951 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: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -372.843378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.843378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.843378 (E_RNA) where: Base-Base interactions energy: -188.558 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.702 local terms energy: -183.583509 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -350.610900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.610900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.610900 (E_RNA) where: Base-Base interactions energy: -184.536 where: short stacking energy: -110.040 Base-Backbone interact. energy: 3.120 local terms energy: -169.195344 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -20.004 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: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -349.155717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.155717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.155717 (E_RNA) where: Base-Base interactions energy: -179.373 where: short stacking energy: -104.012 Base-Backbone interact. energy: 0.373 local terms energy: -170.155523 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -16.813 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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -211.566620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.566620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.566620 (E_RNA) where: Base-Base interactions energy: -78.439 where: short stacking energy: -67.312 Base-Backbone interact. energy: -1.256 local terms energy: -131.871473 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -269.287268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.287268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.287268 (E_RNA) where: Base-Base interactions energy: -112.179 where: short stacking energy: -56.101 Base-Backbone interact. energy: -1.050 local terms energy: -156.059143 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -0.774 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: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -194.293194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.293194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.293194 (E_RNA) where: Base-Base interactions energy: -54.519 where: short stacking energy: -43.611 Base-Backbone interact. energy: -0.337 local terms energy: -139.436672 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: 0.086 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -191.968879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.968879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.968879 (E_RNA) where: Base-Base interactions energy: -58.191 where: short stacking energy: -44.705 Base-Backbone interact. energy: -0.703 local terms energy: -133.074680 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -625.939046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.939046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.939046 (E_RNA) where: Base-Base interactions energy: -388.720 where: short stacking energy: -191.915 Base-Backbone interact. energy: -1.409 local terms energy: -235.810093 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -611.730228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.730228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.730228 (E_RNA) where: Base-Base interactions energy: -382.484 where: short stacking energy: -204.214 Base-Backbone interact. energy: -1.053 local terms energy: -228.193129 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -62.060 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -519.531944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.531944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.531944 (E_RNA) where: Base-Base interactions energy: -301.911 where: short stacking energy: -150.712 Base-Backbone interact. energy: -1.225 local terms energy: -216.396453 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -45.505 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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -354.095711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.095711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.095711 (E_RNA) where: Base-Base interactions energy: -190.287 where: short stacking energy: -131.655 Base-Backbone interact. energy: 0.139 local terms energy: -163.947650 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -28.158 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -363.149138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.149138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.149138 (E_RNA) where: Base-Base interactions energy: -182.799 where: short stacking energy: -118.340 Base-Backbone interact. energy: 0.546 local terms energy: -180.895706 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -26.307 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: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -339.251792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.251792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.251792 (E_RNA) where: Base-Base interactions energy: -179.683 where: short stacking energy: -111.857 Base-Backbone interact. energy: 1.626 local terms energy: -161.194737 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -17.249 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: 47 Temperature: 1.200000 Total energy: -222.539191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.539191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539191 (E_RNA) where: Base-Base interactions energy: -69.931 where: short stacking energy: -68.814 Base-Backbone interact. energy: -1.829 local terms energy: -150.779050 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -11.445 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -268.997825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.997825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.997825 (E_RNA) where: Base-Base interactions energy: -121.915 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.469 local terms energy: -146.613691 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -4.653 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: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -198.871228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.871228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.871228 (E_RNA) where: Base-Base interactions energy: -62.010 where: short stacking energy: -58.987 Base-Backbone interact. energy: 0.590 local terms energy: -137.450927 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -1.749 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: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -227.337361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.337361 (E_RNA) where: Base-Base interactions energy: -113.908 where: short stacking energy: -62.147 Base-Backbone interact. energy: 3.094 local terms energy: -116.524004 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -614.131046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.131046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.131046 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -183.974 Base-Backbone interact. energy: -1.321 local terms energy: -241.399105 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -36.662 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -628.966820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.966820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.966820 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -190.072 Base-Backbone interact. energy: -0.502 local terms energy: -225.381825 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -24.450 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -519.607252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.607252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607252 (E_RNA) where: Base-Base interactions energy: -312.019 where: short stacking energy: -163.436 Base-Backbone interact. energy: -1.623 local terms energy: -205.965041 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -381.779666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.779666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.779666 (E_RNA) where: Base-Base interactions energy: -197.272 where: short stacking energy: -125.371 Base-Backbone interact. energy: -2.007 local terms energy: -182.500895 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -355.368522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.368522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.368522 (E_RNA) where: Base-Base interactions energy: -173.565 where: short stacking energy: -109.768 Base-Backbone interact. energy: 0.170 local terms energy: -181.973666 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -331.455174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.455174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.455174 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.548 local terms energy: -153.510598 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -282.276423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.276423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.276423 (E_RNA) where: Base-Base interactions energy: -111.758 where: short stacking energy: -66.269 Base-Backbone interact. energy: -1.124 local terms energy: -169.394540 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -212.367038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367038 (E_RNA) where: Base-Base interactions energy: -83.128 where: short stacking energy: -66.177 Base-Backbone interact. energy: -0.910 local terms energy: -128.328741 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -4.906 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -261.138584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.138584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.138584 (E_RNA) where: Base-Base interactions energy: -122.270 where: short stacking energy: -72.367 Base-Backbone interact. energy: 0.345 local terms energy: -139.213894 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -179.218861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.218861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.218861 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -41.939 Base-Backbone interact. energy: 1.618 local terms energy: -137.556257 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: 0.005 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -623.846709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.846709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.846709 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -202.456 Base-Backbone interact. energy: -1.058 local terms energy: -230.232732 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -632.478145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.478145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.478145 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -202.708 Base-Backbone interact. energy: -0.635 local terms energy: -230.726480 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -530.289819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.289819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.289819 (E_RNA) where: Base-Base interactions energy: -311.223 where: short stacking energy: -156.344 Base-Backbone interact. energy: -1.374 local terms energy: -217.692675 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -47.182 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: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -372.724218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.724218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.724218 (E_RNA) where: Base-Base interactions energy: -188.261 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.348 local terms energy: -184.114938 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -354.036534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.036534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.036534 (E_RNA) where: Base-Base interactions energy: -181.064 where: short stacking energy: -107.010 Base-Backbone interact. energy: 1.257 local terms energy: -174.230070 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -314.748362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.748362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.748362 (E_RNA) where: Base-Base interactions energy: -143.621 where: short stacking energy: -85.512 Base-Backbone interact. energy: -0.572 local terms energy: -170.555118 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -324.902593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.902593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.902593 (E_RNA) where: Base-Base interactions energy: -165.140 where: short stacking energy: -105.234 Base-Backbone interact. energy: 1.072 local terms energy: -160.834694 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -225.502540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.502540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.502540 (E_RNA) where: Base-Base interactions energy: -61.109 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.123 local terms energy: -164.270844 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -244.659268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.659268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659268 (E_RNA) where: Base-Base interactions energy: -114.074 where: short stacking energy: -64.419 Base-Backbone interact. energy: 0.569 local terms energy: -131.153653 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: 3.530 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: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -172.664791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.664791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.664791 (E_RNA) where: Base-Base interactions energy: -66.364 where: short stacking energy: -49.879 Base-Backbone interact. energy: -1.756 local terms energy: -104.544508 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -656.049625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.049625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.049625 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -176.666 Base-Backbone interact. energy: -0.646 local terms energy: -243.263639 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -592.712716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712716 (E_RNA) where: Base-Base interactions energy: -359.586 where: short stacking energy: -186.845 Base-Backbone interact. energy: -1.045 local terms energy: -232.081799 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -62.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -528.942534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.942534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.942534 (E_RNA) where: Base-Base interactions energy: -319.366 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.808 local terms energy: -208.768928 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -27.522 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -391.872798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.872798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.872798 (E_RNA) where: Base-Base interactions energy: -208.896 where: short stacking energy: -119.570 Base-Backbone interact. energy: 1.061 local terms energy: -184.038158 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -386.247315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.247315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.247315 (E_RNA) where: Base-Base interactions energy: -211.227 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.293 local terms energy: -174.728002 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -282.545374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.545374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.545374 (E_RNA) where: Base-Base interactions energy: -130.325 where: short stacking energy: -79.330 Base-Backbone interact. energy: -0.993 local terms energy: -151.228107 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -307.438962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.438962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.438962 (E_RNA) where: Base-Base interactions energy: -149.487 where: short stacking energy: -89.335 Base-Backbone interact. energy: -1.049 local terms energy: -156.903350 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -18.138 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -219.046056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.046056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.046056 (E_RNA) where: Base-Base interactions energy: -81.735 where: short stacking energy: -67.034 Base-Backbone interact. energy: -0.771 local terms energy: -136.540185 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: 3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -217.108252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.108252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.108252 (E_RNA) where: Base-Base interactions energy: -81.633 where: short stacking energy: -46.921 Base-Backbone interact. energy: -0.614 local terms energy: -134.861211 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: 5.514 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: 50 Temperature: 1.350000 Total energy: -191.560027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.560027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.560027 (E_RNA) where: Base-Base interactions energy: -60.860 where: short stacking energy: -59.504 Base-Backbone interact. energy: 1.449 local terms energy: -132.149270 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: 7.189 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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -616.285241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.285241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.285241 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -171.302 Base-Backbone interact. energy: 0.706 local terms energy: -214.657455 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -603.375517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375517 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -197.953 Base-Backbone interact. energy: -0.711 local terms energy: -225.933391 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -60.151 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -512.550423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.550423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.550423 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.407 local terms energy: -217.415764 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -415.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.351242 (E_RNA) where: Base-Base interactions energy: -220.729 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.358 local terms energy: -194.263800 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -336.213730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.213730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.213730 (E_RNA) where: Base-Base interactions energy: -181.645 where: short stacking energy: -106.799 Base-Backbone interact. energy: -0.212 local terms energy: -154.357083 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -306.573021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.573021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.573021 (E_RNA) where: Base-Base interactions energy: -134.466 where: short stacking energy: -91.535 Base-Backbone interact. energy: -0.701 local terms energy: -171.405809 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -29.528 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -320.991904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.991904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.991904 (E_RNA) where: Base-Base interactions energy: -164.112 where: short stacking energy: -88.928 Base-Backbone interact. energy: 0.047 local terms energy: -156.927110 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -7.618 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -224.256221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.256221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.256221 (E_RNA) where: Base-Base interactions energy: -91.595 where: short stacking energy: -60.695 Base-Backbone interact. energy: 0.932 local terms energy: -133.592536 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -209.665591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.665591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.665591 (E_RNA) where: Base-Base interactions energy: -65.744 where: short stacking energy: -52.303 Base-Backbone interact. energy: -0.337 local terms energy: -143.584891 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -195.306088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.306088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.306088 (E_RNA) where: Base-Base interactions energy: -64.197 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.415 local terms energy: -130.693867 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -631.853326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.853326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.853326 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -171.567 Base-Backbone interact. energy: -1.260 local terms energy: -217.115861 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -29.859 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -590.600682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600682 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -181.928 Base-Backbone interact. energy: -1.105 local terms energy: -215.498636 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -509.583759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.583759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.583759 (E_RNA) where: Base-Base interactions energy: -325.805 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.514 local terms energy: -183.264375 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -378.506642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.506642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.506642 (E_RNA) where: Base-Base interactions energy: -196.083 where: short stacking energy: -126.982 Base-Backbone interact. energy: 1.265 local terms energy: -183.688608 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -359.659911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.659911 (E_RNA) where: Base-Base interactions energy: -179.460 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.745 local terms energy: -179.455077 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -280.987171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.987171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.987171 (E_RNA) where: Base-Base interactions energy: -123.941 where: short stacking energy: -84.710 Base-Backbone interact. energy: -2.717 local terms energy: -154.329204 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -338.096745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.096745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.096745 (E_RNA) where: Base-Base interactions energy: -167.435 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.526 local terms energy: -170.135650 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -218.548669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.548669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.548669 (E_RNA) where: Base-Base interactions energy: -77.362 where: short stacking energy: -60.940 Base-Backbone interact. energy: -0.935 local terms energy: -140.251996 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -184.041346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.041346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.041346 (E_RNA) where: Base-Base interactions energy: -46.535 where: short stacking energy: -45.461 Base-Backbone interact. energy: 0.063 local terms energy: -137.569198 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -1.775 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: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -193.073868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.073868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.073868 (E_RNA) where: Base-Base interactions energy: -59.624 where: short stacking energy: -46.436 Base-Backbone interact. energy: 3.758 local terms energy: -137.208821 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: 10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -634.316906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.316906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.316906 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -192.392 Base-Backbone interact. energy: -0.199 local terms energy: -225.087102 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -63.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -590.976574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.976574 (E_RNA) where: Base-Base interactions energy: -349.925 where: short stacking energy: -187.156 Base-Backbone interact. energy: -0.338 local terms energy: -240.714254 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -61.083 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -500.490356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.490356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.490356 (E_RNA) where: Base-Base interactions energy: -302.805 where: short stacking energy: -145.269 Base-Backbone interact. energy: 3.339 local terms energy: -201.023962 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -421.362260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.362260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.362260 (E_RNA) where: Base-Base interactions energy: -221.784 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.174 local terms energy: -199.404452 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -365.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.756948 (E_RNA) where: Base-Base interactions energy: -177.240 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.149 local terms energy: -188.367463 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -28.799 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -351.710384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.710384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.710384 (E_RNA) where: Base-Base interactions energy: -191.952 where: short stacking energy: -118.874 Base-Backbone interact. energy: 1.494 local terms energy: -161.252176 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -21.964 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -267.348370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.348370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.348370 (E_RNA) where: Base-Base interactions energy: -116.677 where: short stacking energy: -81.214 Base-Backbone interact. energy: -0.572 local terms energy: -150.099079 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -197.975389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.975389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.975389 (E_RNA) where: Base-Base interactions energy: -68.714 where: short stacking energy: -47.854 Base-Backbone interact. energy: -1.292 local terms energy: -127.969957 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -262.968249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.968249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.968249 (E_RNA) where: Base-Base interactions energy: -111.273 where: short stacking energy: -72.198 Base-Backbone interact. energy: -2.356 local terms energy: -149.339272 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -6.252 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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -180.783795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.783795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.783795 (E_RNA) where: Base-Base interactions energy: -60.853 where: short stacking energy: -36.522 Base-Backbone interact. energy: -1.302 local terms energy: -118.628885 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: 7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -602.413549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413549 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -199.797 Base-Backbone interact. energy: -0.587 local terms energy: -230.258573 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -58.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -615.758632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.758632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.758632 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.498 local terms energy: -220.465426 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -527.843322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.843322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843322 (E_RNA) where: Base-Base interactions energy: -309.183 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.699 local terms energy: -217.961540 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -389.514916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.514916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.514916 (E_RNA) where: Base-Base interactions energy: -207.610 where: short stacking energy: -133.783 Base-Backbone interact. energy: 1.006 local terms energy: -182.910621 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -36.420 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -383.808102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.808102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.808102 (E_RNA) where: Base-Base interactions energy: -196.046 where: short stacking energy: -113.709 Base-Backbone interact. energy: 0.776 local terms energy: -188.538560 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -347.891874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.891874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.891874 (E_RNA) where: Base-Base interactions energy: -166.474 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.998 local terms energy: -180.419206 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -12.281 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: 54 Temperature: 1.200000 Total energy: -266.259334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.259334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.259334 (E_RNA) where: Base-Base interactions energy: -118.923 where: short stacking energy: -85.680 Base-Backbone interact. energy: -2.029 local terms energy: -145.306728 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -203.559948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.559948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.559948 (E_RNA) where: Base-Base interactions energy: -76.400 where: short stacking energy: -73.531 Base-Backbone interact. energy: 0.250 local terms energy: -127.409385 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -231.043283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.043283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.043283 (E_RNA) where: Base-Base interactions energy: -90.991 where: short stacking energy: -54.053 Base-Backbone interact. energy: 1.006 local terms energy: -141.058390 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -180.537481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.537481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.537481 (E_RNA) where: Base-Base interactions energy: -51.296 where: short stacking energy: -43.993 Base-Backbone interact. energy: -0.447 local terms energy: -128.794640 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -621.256307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.256307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.256307 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -194.842 Base-Backbone interact. energy: 1.267 local terms energy: -228.828040 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -642.423413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.423413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.423413 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -195.735 Base-Backbone interact. energy: -0.733 local terms energy: -223.921958 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -523.559484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.559484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.559484 (E_RNA) where: Base-Base interactions energy: -313.136 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.918 local terms energy: -209.504592 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -381.984740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.984740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.984740 (E_RNA) where: Base-Base interactions energy: -200.058 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.087 local terms energy: -181.840347 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -368.752189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.752189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.752189 (E_RNA) where: Base-Base interactions energy: -177.206 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.441 local terms energy: -191.104876 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -357.412200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.412200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.412200 (E_RNA) where: Base-Base interactions energy: -188.068 where: short stacking energy: -123.622 Base-Backbone interact. energy: -0.614 local terms energy: -168.730369 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -231.343784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.343784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.343784 (E_RNA) where: Base-Base interactions energy: -79.723 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.390 local terms energy: -151.230507 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -8.763 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -211.169860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.169860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.169860 (E_RNA) where: Base-Base interactions energy: -69.394 where: short stacking energy: -63.248 Base-Backbone interact. energy: -0.442 local terms energy: -141.334005 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -220.014461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.014461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.014461 (E_RNA) where: Base-Base interactions energy: -82.728 where: short stacking energy: -61.307 Base-Backbone interact. energy: -0.488 local terms energy: -136.798847 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -2.896 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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -175.623943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.623943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.623943 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -41.380 Base-Backbone interact. energy: 1.170 local terms energy: -131.256657 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: 7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -649.262141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.262141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.262141 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -189.323 Base-Backbone interact. energy: -0.849 local terms energy: -228.081853 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -30.812 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: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -603.102553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.102553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102553 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -180.285 Base-Backbone interact. energy: -0.605 local terms energy: -226.573434 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -545.415641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415641 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -153.834 Base-Backbone interact. energy: 1.551 local terms energy: -215.309293 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -47.750 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -360.564111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.564111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.564111 (E_RNA) where: Base-Base interactions energy: -182.336 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.283 local terms energy: -177.946072 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -9.315 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -327.248601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.248601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.248601 (E_RNA) where: Base-Base interactions energy: -145.944 where: short stacking energy: -90.279 Base-Backbone interact. energy: -1.329 local terms energy: -179.975741 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -13.878 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -368.849961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.849961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.849961 (E_RNA) where: Base-Base interactions energy: -191.526 where: short stacking energy: -121.977 Base-Backbone interact. energy: -0.683 local terms energy: -176.640533 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -28.272 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: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -220.394659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.394659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.394659 (E_RNA) where: Base-Base interactions energy: -74.319 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.497 local terms energy: -145.578223 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -7.787 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: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -212.208437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.208437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.208437 (E_RNA) where: Base-Base interactions energy: -57.075 where: short stacking energy: -57.075 Base-Backbone interact. energy: -0.023 local terms energy: -155.110031 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -196.090558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.090558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.090558 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -51.744 Base-Backbone interact. energy: -0.403 local terms energy: -140.330493 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: 0.245 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: 56 Temperature: 1.350000 Total energy: -191.780073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.780073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.780073 (E_RNA) where: Base-Base interactions energy: -56.349 where: short stacking energy: -55.125 Base-Backbone interact. energy: -1.623 local terms energy: -133.808579 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -661.858386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.858386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.858386 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -200.325 Base-Backbone interact. energy: -0.534 local terms energy: -239.293823 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -584.449291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.449291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.449291 (E_RNA) where: Base-Base interactions energy: -357.425 where: short stacking energy: -189.466 Base-Backbone interact. energy: -1.971 local terms energy: -225.053198 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -553.302904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302904 (E_RNA) where: Base-Base interactions energy: -347.344 where: short stacking energy: -170.857 Base-Backbone interact. energy: -1.078 local terms energy: -204.881100 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -28.254 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -418.757199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.757199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.757199 (E_RNA) where: Base-Base interactions energy: -211.499 where: short stacking energy: -140.258 Base-Backbone interact. energy: -1.241 local terms energy: -206.016774 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -372.540746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540746 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.217 local terms energy: -166.562265 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -25.445 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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -354.051421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.051421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.051421 (E_RNA) where: Base-Base interactions energy: -192.873 where: short stacking energy: -109.030 Base-Backbone interact. energy: 0.907 local terms energy: -162.085874 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -216.285736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.285736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.285736 (E_RNA) where: Base-Base interactions energy: -73.624 where: short stacking energy: -59.765 Base-Backbone interact. energy: -0.560 local terms energy: -142.102227 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -213.109809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.109809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.109809 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -64.870 Base-Backbone interact. energy: 0.558 local terms energy: -148.898441 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -202.370412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.370412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.370412 (E_RNA) where: Base-Base interactions energy: -55.858 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.366 local terms energy: -146.145768 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -187.905730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.905730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.905730 (E_RNA) where: Base-Base interactions energy: -60.410 where: short stacking energy: -53.014 Base-Backbone interact. energy: -0.509 local terms energy: -126.987345 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -669.657411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.657411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.657411 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -189.964 Base-Backbone interact. energy: 0.294 local terms energy: -249.242016 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -608.443211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.443211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.443211 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -184.855 Base-Backbone interact. energy: -0.744 local terms energy: -242.052691 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -551.243729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.243729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.243729 (E_RNA) where: Base-Base interactions energy: -339.055 where: short stacking energy: -181.193 Base-Backbone interact. energy: 0.354 local terms energy: -212.542984 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -367.066063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.066063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.066063 (E_RNA) where: Base-Base interactions energy: -180.530 where: short stacking energy: -123.062 Base-Backbone interact. energy: -0.724 local terms energy: -185.811844 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -30.091 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: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -348.152260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.152260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.152260 (E_RNA) where: Base-Base interactions energy: -183.241 where: short stacking energy: -112.482 Base-Backbone interact. energy: -0.206 local terms energy: -164.705177 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -367.836922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.836922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.836922 (E_RNA) where: Base-Base interactions energy: -190.429 where: short stacking energy: -120.618 Base-Backbone interact. energy: 1.421 local terms energy: -178.828614 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -252.151977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.151977 (E_RNA) where: Base-Base interactions energy: -103.740 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.401 local terms energy: -148.011527 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -7.042 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -220.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.965527 (E_RNA) where: Base-Base interactions energy: -66.107 where: short stacking energy: -58.455 Base-Backbone interact. energy: -1.198 local terms energy: -153.660315 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -3.012 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: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -226.651100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.651100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.651100 (E_RNA) where: Base-Base interactions energy: -94.511 where: short stacking energy: -61.297 Base-Backbone interact. energy: -2.164 local terms energy: -129.976241 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -174.869522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.869522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.869522 (E_RNA) where: Base-Base interactions energy: -52.122 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.322 local terms energy: -122.425360 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -667.378012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.378012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.378012 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -199.417 Base-Backbone interact. energy: -0.555 local terms energy: -244.072156 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -593.764253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.764253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764253 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -190.363 Base-Backbone interact. energy: -1.483 local terms energy: -232.757727 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -545.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886818 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -173.599 Base-Backbone interact. energy: 0.004 local terms energy: -212.875673 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -50.293 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -379.947582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.947582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.947582 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -121.132 Base-Backbone interact. energy: -1.354 local terms energy: -181.089866 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -334.643351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.643351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.643351 (E_RNA) where: Base-Base interactions energy: -147.746 where: short stacking energy: -102.661 Base-Backbone interact. energy: -0.278 local terms energy: -186.620030 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -23.636 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -346.852260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.852260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.852260 (E_RNA) where: Base-Base interactions energy: -169.986 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.258 local terms energy: -176.608487 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -240.268478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.268478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.268478 (E_RNA) where: Base-Base interactions energy: -90.243 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.425 local terms energy: -149.600451 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: 0.915 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -203.878808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.878808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.878808 (E_RNA) where: Base-Base interactions energy: -73.528 where: short stacking energy: -64.870 Base-Backbone interact. energy: -0.528 local terms energy: -129.822656 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: 1.822 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -192.295160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.295160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.295160 (E_RNA) where: Base-Base interactions energy: -65.852 where: short stacking energy: -61.599 Base-Backbone interact. energy: 0.374 local terms energy: -126.817246 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -178.252835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.252835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.252835 (E_RNA) where: Base-Base interactions energy: -53.415 where: short stacking energy: -53.415 Base-Backbone interact. energy: -0.382 local terms energy: -124.456171 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -600.819967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.819967 (E_RNA) where: Base-Base interactions energy: -356.329 where: short stacking energy: -187.628 Base-Backbone interact. energy: -0.607 local terms energy: -243.883927 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -637.040643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.040643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.040643 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -199.252 Base-Backbone interact. energy: -0.070 local terms energy: -230.391743 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -66.498 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -579.646835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.646835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646835 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -172.287 Base-Backbone interact. energy: 1.069 local terms energy: -229.407715 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -387.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.141759 (E_RNA) where: Base-Base interactions energy: -185.523 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.614 local terms energy: -201.004427 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -348.056081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.056081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.056081 (E_RNA) where: Base-Base interactions energy: -170.913 where: short stacking energy: -94.442 Base-Backbone interact. energy: -0.750 local terms energy: -176.393115 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -20.741 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: 60 Temperature: 1.150000 Total energy: -289.669499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.669499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.669499 (E_RNA) where: Base-Base interactions energy: -146.125 where: short stacking energy: -94.096 Base-Backbone interact. energy: 0.491 local terms energy: -144.036034 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -17.903 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -264.960058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.960058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.960058 (E_RNA) where: Base-Base interactions energy: -112.826 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.541 local terms energy: -151.592964 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -9.915 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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -207.527315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.527315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.527315 (E_RNA) where: Base-Base interactions energy: -76.287 where: short stacking energy: -69.363 Base-Backbone interact. energy: -1.190 local terms energy: -130.049879 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -209.165964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.165964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.165964 (E_RNA) where: Base-Base interactions energy: -66.572 where: short stacking energy: -48.656 Base-Backbone interact. energy: 1.730 local terms energy: -144.323378 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -191.663981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.663981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.663981 (E_RNA) where: Base-Base interactions energy: -56.953 where: short stacking energy: -51.781 Base-Backbone interact. energy: 2.356 local terms energy: -137.066392 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -584.450014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450014 (E_RNA) where: Base-Base interactions energy: -345.290 where: short stacking energy: -190.219 Base-Backbone interact. energy: -0.014 local terms energy: -239.146703 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -57.968 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -622.042187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.042187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.042187 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -181.685 Base-Backbone interact. energy: -0.210 local terms energy: -228.616540 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -545.617593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.617593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.617593 (E_RNA) where: Base-Base interactions energy: -347.335 where: short stacking energy: -161.608 Base-Backbone interact. energy: 4.943 local terms energy: -203.225830 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -382.848387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.848387 (E_RNA) where: Base-Base interactions energy: -195.045 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.449 local terms energy: -187.354648 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -26.128 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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -357.441535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.441535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.441535 (E_RNA) where: Base-Base interactions energy: -183.424 where: short stacking energy: -106.245 Base-Backbone interact. energy: -1.280 local terms energy: -172.737712 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -24.990 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -282.288074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.288074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.288074 (E_RNA) where: Base-Base interactions energy: -114.775 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.335 local terms energy: -167.178173 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -13.403 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -286.959717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.959717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.959717 (E_RNA) where: Base-Base interactions energy: -133.838 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.920 local terms energy: -152.202173 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -218.255647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.255647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.255647 (E_RNA) where: Base-Base interactions energy: -76.977 where: short stacking energy: -60.594 Base-Backbone interact. energy: 1.256 local terms energy: -142.533869 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -1.772 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -210.914044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.914044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.914044 (E_RNA) where: Base-Base interactions energy: -76.305 where: short stacking energy: -67.419 Base-Backbone interact. energy: 1.039 local terms energy: -135.647288 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -4.302 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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -182.739893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.739893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.739893 (E_RNA) where: Base-Base interactions energy: -52.166 where: short stacking energy: -52.166 Base-Backbone interact. energy: 1.161 local terms energy: -131.734616 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: 2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -612.965518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.965518 (E_RNA) where: Base-Base interactions energy: -373.627 where: short stacking energy: -208.593 Base-Backbone interact. energy: -0.896 local terms energy: -238.442802 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -622.543919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.543919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.543919 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -182.274 Base-Backbone interact. energy: -0.466 local terms energy: -218.435621 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -33.847 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -559.229997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.229997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229997 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.438 local terms energy: -210.085080 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -410.995723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.995723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.995723 (E_RNA) where: Base-Base interactions energy: -216.628 where: short stacking energy: -144.116 Base-Backbone interact. energy: -1.149 local terms energy: -193.218897 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -369.389015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.389015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.389015 (E_RNA) where: Base-Base interactions energy: -202.411 where: short stacking energy: -112.531 Base-Backbone interact. energy: -1.109 local terms energy: -165.868606 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -270.413368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.413368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.413368 (E_RNA) where: Base-Base interactions energy: -104.570 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.963 local terms energy: -164.880613 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -5.968 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -308.347289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.347289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.347289 (E_RNA) where: Base-Base interactions energy: -156.368 where: short stacking energy: -80.790 Base-Backbone interact. energy: -1.058 local terms energy: -150.921874 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -7.692 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -234.467097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.467097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.467097 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.650 local terms energy: -144.857499 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -246.962197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.962197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.962197 (E_RNA) where: Base-Base interactions energy: -105.252 where: short stacking energy: -64.835 Base-Backbone interact. energy: 0.851 local terms energy: -142.561217 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: 4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -176.945981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.945981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.945981 (E_RNA) where: Base-Base interactions energy: -66.690 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.522 local terms energy: -109.733979 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: 2.690 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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -615.438854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.438854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.438854 (E_RNA) where: Base-Base interactions energy: -375.505 where: short stacking energy: -187.439 Base-Backbone interact. energy: -0.326 local terms energy: -239.607810 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -65.634 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -631.993457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.993457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.993457 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -210.135 Base-Backbone interact. energy: -1.810 local terms energy: -233.390594 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -549.169372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.169372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.169372 (E_RNA) where: Base-Base interactions energy: -337.373 where: short stacking energy: -161.526 Base-Backbone interact. energy: -1.453 local terms energy: -210.343761 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -43.090 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -428.435011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.435011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.435011 (E_RNA) where: Base-Base interactions energy: -210.731 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.367 local terms energy: -217.336934 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -43.176 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -386.696392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.696392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.696392 (E_RNA) where: Base-Base interactions energy: -196.866 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.899 local terms energy: -188.931758 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -315.703460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.703460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.703460 (E_RNA) where: Base-Base interactions energy: -136.770 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.416 local terms energy: -178.517296 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -249.166003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.166003 (E_RNA) where: Base-Base interactions energy: -89.281 where: short stacking energy: -87.274 Base-Backbone interact. energy: -0.918 local terms energy: -158.967140 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -13.374 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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -214.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.796340 (E_RNA) where: Base-Base interactions energy: -69.100 where: short stacking energy: -53.496 Base-Backbone interact. energy: 0.195 local terms energy: -145.891292 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -0.347 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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -237.173107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.173107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.173107 (E_RNA) where: Base-Base interactions energy: -96.072 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.667 local terms energy: -140.434920 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -7.395 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: 63 Temperature: 1.350000 Total energy: -177.893639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.893639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.893639 (E_RNA) where: Base-Base interactions energy: -43.010 where: short stacking energy: -41.914 Base-Backbone interact. energy: 0.173 local terms energy: -135.055946 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: 4.797 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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -618.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.264444 (E_RNA) where: Base-Base interactions energy: -369.588 where: short stacking energy: -187.363 Base-Backbone interact. energy: -0.188 local terms energy: -248.488302 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -66.587 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -626.382817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.382817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.382817 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -195.891 Base-Backbone interact. energy: -0.213 local terms energy: -211.437034 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -528.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986535 (E_RNA) where: Base-Base interactions energy: -322.007 where: short stacking energy: -170.382 Base-Backbone interact. energy: 0.910 local terms energy: -207.889301 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -433.625413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.625413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.625413 (E_RNA) where: Base-Base interactions energy: -245.599 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.111 local terms energy: -187.915915 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -370.384077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.384077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384077 (E_RNA) where: Base-Base interactions energy: -194.098 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.727 local terms energy: -175.558796 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -302.561012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.561012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.561012 (E_RNA) where: Base-Base interactions energy: -149.862 where: short stacking energy: -101.637 Base-Backbone interact. energy: -1.579 local terms energy: -151.119998 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -13.269 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: 64 Temperature: 1.200000 Total energy: -229.879829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.879829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879829 (E_RNA) where: Base-Base interactions energy: -75.250 where: short stacking energy: -67.517 Base-Backbone interact. energy: 1.729 local terms energy: -156.358963 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -9.164 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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -206.498757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.498757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.498757 (E_RNA) where: Base-Base interactions energy: -69.380 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.842 local terms energy: -136.276909 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -236.047716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.047716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.047716 (E_RNA) where: Base-Base interactions energy: -94.826 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.277 local terms energy: -140.944599 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -183.178041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.178041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.178041 (E_RNA) where: Base-Base interactions energy: -68.145 where: short stacking energy: -48.236 Base-Backbone interact. energy: -1.876 local terms energy: -113.156170 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: 9.515 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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -635.663580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.663580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.663580 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -201.469 Base-Backbone interact. energy: 0.606 local terms energy: -239.931423 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -65.719 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -627.863352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.863352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.863352 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -201.890 Base-Backbone interact. energy: -0.499 local terms energy: -212.517794 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -515.625124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.625124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.625124 (E_RNA) where: Base-Base interactions energy: -330.891 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.374 local terms energy: -184.359849 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -41.411 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -427.114575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.114575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.114575 (E_RNA) where: Base-Base interactions energy: -239.383 where: short stacking energy: -124.514 Base-Backbone interact. energy: -0.641 local terms energy: -187.090187 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -358.508238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.508238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.508238 (E_RNA) where: Base-Base interactions energy: -183.027 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.643 local terms energy: -174.837992 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -350.799745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.799745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.799745 (E_RNA) where: Base-Base interactions energy: -186.963 where: short stacking energy: -90.516 Base-Backbone interact. energy: -1.755 local terms energy: -162.081241 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -13.302 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -233.982018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.982018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.982018 (E_RNA) where: Base-Base interactions energy: -99.087 where: short stacking energy: -82.122 Base-Backbone interact. energy: 0.786 local terms energy: -135.680289 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -267.363476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.363476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.363476 (E_RNA) where: Base-Base interactions energy: -107.288 where: short stacking energy: -72.490 Base-Backbone interact. energy: -1.325 local terms energy: -158.750445 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: 3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -195.736206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.736206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.736206 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -49.541 Base-Backbone interact. energy: -0.549 local terms energy: -143.223913 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: 3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -183.948723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.948723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.948723 (E_RNA) where: Base-Base interactions energy: -57.744 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.559 local terms energy: -125.645806 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: 5.687 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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -617.224366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.224366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.224366 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -192.388 Base-Backbone interact. energy: -0.469 local terms energy: -235.439070 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -625.809102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.809102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.809102 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -188.556 Base-Backbone interact. energy: 0.129 local terms energy: -219.043682 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -51.959 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -569.010376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.010376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010376 (E_RNA) where: Base-Base interactions energy: -331.656 where: short stacking energy: -183.034 Base-Backbone interact. energy: -1.386 local terms energy: -235.968715 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -432.473412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.473412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.473412 (E_RNA) where: Base-Base interactions energy: -237.430 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.358 local terms energy: -194.685242 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -25.484 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -349.053889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.053889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.053889 (E_RNA) where: Base-Base interactions energy: -173.919 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.651 local terms energy: -174.484119 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -16.761 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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -327.565848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.565848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.565848 (E_RNA) where: Base-Base interactions energy: -155.825 where: short stacking energy: -91.223 Base-Backbone interact. energy: -1.812 local terms energy: -169.929366 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -288.208416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.208416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.208416 (E_RNA) where: Base-Base interactions energy: -117.136 where: short stacking energy: -69.022 Base-Backbone interact. energy: -1.676 local terms energy: -169.396895 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -217.167576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.167576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.167576 (E_RNA) where: Base-Base interactions energy: -71.103 where: short stacking energy: -55.975 Base-Backbone interact. energy: 0.001 local terms energy: -146.065871 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: 9.235 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -212.231735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.231735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.231735 (E_RNA) where: Base-Base interactions energy: -66.406 where: short stacking energy: -59.754 Base-Backbone interact. energy: -0.963 local terms energy: -144.862363 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -190.397283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.397283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.397283 (E_RNA) where: Base-Base interactions energy: -57.293 where: short stacking energy: -57.293 Base-Backbone interact. energy: -0.096 local terms energy: -133.008844 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: 2.518 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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -626.740657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.740657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.740657 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -194.817 Base-Backbone interact. energy: -0.256 local terms energy: -242.271639 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -67.626 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -621.072911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.072911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.072911 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -186.007 Base-Backbone interact. energy: -1.031 local terms energy: -224.679290 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -564.789692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789692 (E_RNA) where: Base-Base interactions energy: -334.720 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.005 local terms energy: -230.064649 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -402.888015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.888015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.888015 (E_RNA) where: Base-Base interactions energy: -203.559 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.771 local terms energy: -198.557341 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -355.018438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.018438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.018438 (E_RNA) where: Base-Base interactions energy: -168.350 where: short stacking energy: -105.749 Base-Backbone interact. energy: 1.273 local terms energy: -187.941237 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -302.193470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.193470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.193470 (E_RNA) where: Base-Base interactions energy: -149.010 where: short stacking energy: -79.943 Base-Backbone interact. energy: 0.636 local terms energy: -153.818661 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -321.353337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.353337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.353337 (E_RNA) where: Base-Base interactions energy: -157.254 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.988 local terms energy: -163.112033 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -203.060541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.060541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.060541 (E_RNA) where: Base-Base interactions energy: -83.096 where: short stacking energy: -54.056 Base-Backbone interact. energy: -0.833 local terms energy: -119.132056 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: 10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -192.346608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.346608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.346608 (E_RNA) where: Base-Base interactions energy: -45.263 where: short stacking energy: -45.263 Base-Backbone interact. energy: -0.942 local terms energy: -146.141875 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: 6.454 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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -195.492009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.492009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.492009 (E_RNA) where: Base-Base interactions energy: -73.598 where: short stacking energy: -50.496 Base-Backbone interact. energy: -1.870 local terms energy: -120.024898 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: 4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -622.931601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.931601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.931601 (E_RNA) where: Base-Base interactions energy: -378.823 where: short stacking energy: -186.439 Base-Backbone interact. energy: 0.422 local terms energy: -244.530424 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -620.697020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.697020 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -183.604 Base-Backbone interact. energy: -1.707 local terms energy: -223.255206 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -535.027589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.027589 (E_RNA) where: Base-Base interactions energy: -310.081 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.531 local terms energy: -224.415325 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -43.929 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: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -429.140794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.140794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.140794 (E_RNA) where: Base-Base interactions energy: -226.045 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.097 local terms energy: -202.998337 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -364.556573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.556573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.556573 (E_RNA) where: Base-Base interactions energy: -186.793 where: short stacking energy: -116.033 Base-Backbone interact. energy: 0.054 local terms energy: -177.818172 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -287.800013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.800013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.800013 (E_RNA) where: Base-Base interactions energy: -147.539 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.778 local terms energy: -139.482756 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -295.002686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.002686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.002686 (E_RNA) where: Base-Base interactions energy: -147.878 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.910 local terms energy: -146.214690 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -203.169871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169871 (E_RNA) where: Base-Base interactions energy: -60.742 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.675 local terms energy: -141.753239 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -192.875574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.875574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.875574 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -43.945 Base-Backbone interact. energy: -0.912 local terms energy: -127.536643 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 8.322 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -201.230611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.230611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.230611 (E_RNA) where: Base-Base interactions energy: -63.830 where: short stacking energy: -62.014 Base-Backbone interact. energy: -0.390 local terms energy: -137.010727 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -636.379785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.379785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.379785 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -196.485 Base-Backbone interact. energy: -0.707 local terms energy: -243.096946 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -623.941041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.941041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.941041 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -184.030 Base-Backbone interact. energy: -0.448 local terms energy: -239.475146 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -58.366 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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -548.722707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.722707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.722707 (E_RNA) where: Base-Base interactions energy: -346.683 where: short stacking energy: -188.869 Base-Backbone interact. energy: 0.477 local terms energy: -202.516359 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -457.260893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.260893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.260893 (E_RNA) where: Base-Base interactions energy: -253.035 where: short stacking energy: -152.560 Base-Backbone interact. energy: -2.640 local terms energy: -201.586217 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -40.870 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -362.064550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.064550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.064550 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.485 local terms energy: -187.840343 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -348.759797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.759797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.759797 (E_RNA) where: Base-Base interactions energy: -185.601 where: short stacking energy: -106.276 Base-Backbone interact. energy: 1.093 local terms energy: -164.251798 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -270.417109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.417109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.417109 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -68.965 Base-Backbone interact. energy: 1.632 local terms energy: -151.002644 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -243.318203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.318203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.318203 (E_RNA) where: Base-Base interactions energy: -74.568 where: short stacking energy: -68.019 Base-Backbone interact. energy: 0.591 local terms energy: -169.341784 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -9.648 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -204.707392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.707392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.707392 (E_RNA) where: Base-Base interactions energy: -65.056 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.376 local terms energy: -139.275379 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -190.146836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.146836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.146836 (E_RNA) where: Base-Base interactions energy: -66.980 where: short stacking energy: -42.208 Base-Backbone interact. energy: -0.870 local terms energy: -122.296940 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -639.819967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.819967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.819967 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -183.082 Base-Backbone interact. energy: -1.703 local terms energy: -225.682168 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -609.183950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183950 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -192.229 Base-Backbone interact. energy: 0.643 local terms energy: -236.938091 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -552.876124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876124 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -171.334 Base-Backbone interact. energy: -1.326 local terms energy: -216.365625 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -470.676374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.676374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.676374 (E_RNA) where: Base-Base interactions energy: -271.865 where: short stacking energy: -141.776 Base-Backbone interact. energy: 0.366 local terms energy: -199.177500 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -382.247751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.247751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.247751 (E_RNA) where: Base-Base interactions energy: -200.856 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.526 local terms energy: -180.865014 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -306.565614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.565614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.565614 (E_RNA) where: Base-Base interactions energy: -144.284 where: short stacking energy: -91.155 Base-Backbone interact. energy: -1.841 local terms energy: -160.440480 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -267.963766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.963766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.963766 (E_RNA) where: Base-Base interactions energy: -118.478 where: short stacking energy: -81.899 Base-Backbone interact. energy: -0.286 local terms energy: -149.199868 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -212.521505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.521505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.521505 (E_RNA) where: Base-Base interactions energy: -75.831 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.678 local terms energy: -136.011816 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -6.019 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: 70 Temperature: 1.300000 Total energy: -188.388534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.388534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.388534 (E_RNA) where: Base-Base interactions energy: -60.536 where: short stacking energy: -43.268 Base-Backbone interact. energy: -1.529 local terms energy: -126.323948 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: 9.680 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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -188.196702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.196702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.196702 (E_RNA) where: Base-Base interactions energy: -60.672 where: short stacking energy: -55.509 Base-Backbone interact. energy: 0.591 local terms energy: -128.115863 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -3.338 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -658.458776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.458776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.458776 (E_RNA) where: Base-Base interactions energy: -430.380 where: short stacking energy: -202.405 Base-Backbone interact. energy: -0.639 local terms energy: -227.440498 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -582.632967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.632967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632967 (E_RNA) where: Base-Base interactions energy: -352.436 where: short stacking energy: -183.365 Base-Backbone interact. energy: -0.532 local terms energy: -229.665108 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -543.898294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.898294 (E_RNA) where: Base-Base interactions energy: -318.721 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.431 local terms energy: -224.746993 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -408.226311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.226311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.226311 (E_RNA) where: Base-Base interactions energy: -216.834 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.202 local terms energy: -191.594270 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -31.431 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -426.659205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.659205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.659205 (E_RNA) where: Base-Base interactions energy: -229.402 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.122 local terms energy: -197.134725 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -28.434 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: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -315.893397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.893397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.893397 (E_RNA) where: Base-Base interactions energy: -152.597 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.785 local terms energy: -162.511076 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -15.429 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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -258.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.460702 (E_RNA) where: Base-Base interactions energy: -109.770 where: short stacking energy: -80.095 Base-Backbone interact. energy: 0.171 local terms energy: -148.861327 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -210.657044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.657044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.657044 (E_RNA) where: Base-Base interactions energy: -79.200 where: short stacking energy: -75.464 Base-Backbone interact. energy: 1.215 local terms energy: -132.672267 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -210.526281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.526281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.526281 (E_RNA) where: Base-Base interactions energy: -78.254 where: short stacking energy: -75.464 Base-Backbone interact. energy: 3.663 local terms energy: -135.935159 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -11.990 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -183.190044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.190044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.190044 (E_RNA) where: Base-Base interactions energy: -58.340 where: short stacking energy: -43.782 Base-Backbone interact. energy: -0.601 local terms energy: -124.249599 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -3.668 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -652.045946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.045946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.045946 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -191.677 Base-Backbone interact. energy: -1.791 local terms energy: -225.393939 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -599.553475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.553475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553475 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -203.292 Base-Backbone interact. energy: -0.292 local terms energy: -222.950517 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -559.308702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.308702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.308702 (E_RNA) where: Base-Base interactions energy: -336.258 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.373 local terms energy: -222.677443 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -425.838798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.838798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.838798 (E_RNA) where: Base-Base interactions energy: -223.257 where: short stacking energy: -130.470 Base-Backbone interact. energy: -1.000 local terms energy: -201.582576 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -439.387076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.387076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.387076 (E_RNA) where: Base-Base interactions energy: -270.651 where: short stacking energy: -137.034 Base-Backbone interact. energy: -0.680 local terms energy: -168.056151 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -35.598 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: 72 Temperature: 1.150000 Total energy: -308.358263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.358263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.358263 (E_RNA) where: Base-Base interactions energy: -135.090 where: short stacking energy: -77.155 Base-Backbone interact. energy: -0.778 local terms energy: -172.489552 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -3.643 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -270.930243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.930243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.930243 (E_RNA) where: Base-Base interactions energy: -129.959 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.977 local terms energy: -139.993906 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -226.204405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.204405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.204405 (E_RNA) where: Base-Base interactions energy: -83.761 where: short stacking energy: -71.093 Base-Backbone interact. energy: -0.153 local terms energy: -142.290720 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -183.511556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.511556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.511556 (E_RNA) where: Base-Base interactions energy: -71.827 where: short stacking energy: -56.632 Base-Backbone interact. energy: -0.971 local terms energy: -110.714120 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: 8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -178.324956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.324956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.324956 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -41.412 Base-Backbone interact. energy: -0.165 local terms energy: -127.101731 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: 4.046 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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -637.663274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.663274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.663274 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -186.919 Base-Backbone interact. energy: 0.459 local terms energy: -238.735598 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -59.882 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -570.498327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498327 (E_RNA) where: Base-Base interactions energy: -348.284 where: short stacking energy: -178.200 Base-Backbone interact. energy: -1.451 local terms energy: -220.762843 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -555.377649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.377649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377649 (E_RNA) where: Base-Base interactions energy: -339.862 where: short stacking energy: -160.431 Base-Backbone interact. energy: 0.766 local terms energy: -216.281540 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -422.010909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.010909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.010909 (E_RNA) where: Base-Base interactions energy: -227.457 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.508 local terms energy: -194.046045 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -405.183865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.183865 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -125.376 Base-Backbone interact. energy: -0.178 local terms energy: -188.944790 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -287.424024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.424024 (E_RNA) where: Base-Base interactions energy: -124.063 where: short stacking energy: -87.628 Base-Backbone interact. energy: 1.320 local terms energy: -164.680939 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -302.215394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.215394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.215394 (E_RNA) where: Base-Base interactions energy: -148.772 where: short stacking energy: -90.815 Base-Backbone interact. energy: 1.592 local terms energy: -155.034649 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -204.241002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.241002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.241002 (E_RNA) where: Base-Base interactions energy: -70.990 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.939 local terms energy: -132.312574 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: 4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -183.610850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.610850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.610850 (E_RNA) where: Base-Base interactions energy: -59.395 where: short stacking energy: -44.800 Base-Backbone interact. energy: 0.839 local terms energy: -125.054544 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: 10.717 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -192.798748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.798748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.798748 (E_RNA) where: Base-Base interactions energy: -59.525 where: short stacking energy: -55.166 Base-Backbone interact. energy: -0.025 local terms energy: -133.248915 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -588.848440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848440 (E_RNA) where: Base-Base interactions energy: -373.728 where: short stacking energy: -191.109 Base-Backbone interact. energy: -0.734 local terms energy: -214.386429 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -620.926019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.926019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.926019 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -189.996 Base-Backbone interact. energy: 0.085 local terms energy: -224.450852 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -562.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809435 (E_RNA) where: Base-Base interactions energy: -348.840 where: short stacking energy: -181.595 Base-Backbone interact. energy: -0.209 local terms energy: -213.759986 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -32.429 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -424.302956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.302956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.302956 (E_RNA) where: Base-Base interactions energy: -234.098 where: short stacking energy: -128.411 Base-Backbone interact. energy: -1.833 local terms energy: -188.371239 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -374.526081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.526081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.526081 (E_RNA) where: Base-Base interactions energy: -198.056 where: short stacking energy: -133.113 Base-Backbone interact. energy: 0.331 local terms energy: -176.801145 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -315.544802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.544802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.544802 (E_RNA) where: Base-Base interactions energy: -153.503 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.548 local terms energy: -161.493315 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -9.133 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: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -227.786002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.786002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.786002 (E_RNA) where: Base-Base interactions energy: -71.740 where: short stacking energy: -68.527 Base-Backbone interact. energy: 0.232 local terms energy: -156.277246 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -27.315 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -288.495336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.495336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.495336 (E_RNA) where: Base-Base interactions energy: -131.286 where: short stacking energy: -84.834 Base-Backbone interact. energy: -1.076 local terms energy: -156.132827 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -10.637 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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -188.088586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.088586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.088586 (E_RNA) where: Base-Base interactions energy: -64.733 where: short stacking energy: -59.632 Base-Backbone interact. energy: 1.612 local terms energy: -124.967318 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -174.037339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.037339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.037339 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -45.670 Base-Backbone interact. energy: -0.380 local terms energy: -120.936832 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: 9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -630.264788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.264788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.264788 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -196.435 Base-Backbone interact. energy: -0.751 local terms energy: -236.482520 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -57.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -608.378485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.378485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378485 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -189.940 Base-Backbone interact. energy: 0.288 local terms energy: -212.965698 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -566.866899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866899 (E_RNA) where: Base-Base interactions energy: -330.755 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.280 local terms energy: -235.832149 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -483.018326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.018326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.018326 (E_RNA) where: Base-Base interactions energy: -281.519 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.287 local terms energy: -201.212869 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -356.041597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.041597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.041597 (E_RNA) where: Base-Base interactions energy: -178.666 where: short stacking energy: -101.327 Base-Backbone interact. energy: -0.621 local terms energy: -176.755283 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -314.730276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.730276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.730276 (E_RNA) where: Base-Base interactions energy: -150.386 where: short stacking energy: -102.151 Base-Backbone interact. energy: -0.833 local terms energy: -163.510561 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -225.724651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.724651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.724651 (E_RNA) where: Base-Base interactions energy: -85.015 where: short stacking energy: -73.687 Base-Backbone interact. energy: 0.842 local terms energy: -141.552236 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -303.564854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.564854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.564854 (E_RNA) where: Base-Base interactions energy: -136.956 where: short stacking energy: -88.295 Base-Backbone interact. energy: 0.745 local terms energy: -167.353865 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -230.465112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.465112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.465112 (E_RNA) where: Base-Base interactions energy: -97.827 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.727 local terms energy: -131.911410 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -6.693 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: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -188.152250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.152250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.152250 (E_RNA) where: Base-Base interactions energy: -56.893 where: short stacking energy: -53.268 Base-Backbone interact. energy: -0.993 local terms energy: -130.266055 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: 5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -605.654077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.654077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654077 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -187.202 Base-Backbone interact. energy: 0.152 local terms energy: -238.320570 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -609.593844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.593844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.593844 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -194.074 Base-Backbone interact. energy: 0.475 local terms energy: -219.464934 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -555.744339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.744339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744339 (E_RNA) where: Base-Base interactions energy: -333.793 where: short stacking energy: -173.723 Base-Backbone interact. energy: -1.293 local terms energy: -220.658351 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -473.534564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.534564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.534564 (E_RNA) where: Base-Base interactions energy: -273.615 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.643 local terms energy: -199.276558 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -37.351 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -338.948088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.948088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.948088 (E_RNA) where: Base-Base interactions energy: -166.399 where: short stacking energy: -106.892 Base-Backbone interact. energy: 0.472 local terms energy: -173.021715 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -344.608953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.608953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.608953 (E_RNA) where: Base-Base interactions energy: -171.835 where: short stacking energy: -103.365 Base-Backbone interact. energy: -1.198 local terms energy: -171.575657 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -310.074446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.074446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.074446 (E_RNA) where: Base-Base interactions energy: -142.731 where: short stacking energy: -96.806 Base-Backbone interact. energy: 0.364 local terms energy: -167.708005 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -219.721181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.721181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.721181 (E_RNA) where: Base-Base interactions energy: -78.693 where: short stacking energy: -51.388 Base-Backbone interact. energy: -1.613 local terms energy: -139.415711 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -220.046056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.046056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.046056 (E_RNA) where: Base-Base interactions energy: -87.378 where: short stacking energy: -74.924 Base-Backbone interact. energy: -1.224 local terms energy: -131.444007 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -10.519 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -188.162545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.162545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.162545 (E_RNA) where: Base-Base interactions energy: -49.955 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.508 local terms energy: -137.699719 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.549745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.549745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.549745 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -183.166 Base-Backbone interact. energy: -0.808 local terms energy: -231.217607 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -633.497132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.497132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.497132 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -189.786 Base-Backbone interact. energy: -0.697 local terms energy: -238.072516 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -574.025662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.025662 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -175.000 Base-Backbone interact. energy: -1.779 local terms energy: -219.209344 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -494.136899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.136899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.136899 (E_RNA) where: Base-Base interactions energy: -282.142 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.570 local terms energy: -211.425791 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -41.713 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -294.037401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.037401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.037401 (E_RNA) where: Base-Base interactions energy: -135.582 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.840 local terms energy: -157.615353 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -16.992 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -305.720642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.720642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.720642 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -99.882 Base-Backbone interact. energy: -0.851 local terms energy: -153.995100 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -20.432 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -299.964434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.964434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.964434 (E_RNA) where: Base-Base interactions energy: -149.826 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.465 local terms energy: -149.672977 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -221.650695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.650695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.650695 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -56.063 Base-Backbone interact. energy: 0.725 local terms energy: -150.321740 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: 3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -211.078646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.078646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.078646 (E_RNA) where: Base-Base interactions energy: -88.582 where: short stacking energy: -65.652 Base-Backbone interact. energy: 1.555 local terms energy: -124.051427 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -3.448 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -180.930731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.930731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.930731 (E_RNA) where: Base-Base interactions energy: -57.969 where: short stacking energy: -44.460 Base-Backbone interact. energy: 0.127 local terms energy: -123.088733 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -677.006345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.006345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.006345 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -206.774 Base-Backbone interact. energy: -0.266 local terms energy: -248.152205 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -599.427468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.427468 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -188.197 Base-Backbone interact. energy: 0.032 local terms energy: -223.719277 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -543.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.864177 (E_RNA) where: Base-Base interactions energy: -334.609 where: short stacking energy: -158.677 Base-Backbone interact. energy: 0.549 local terms energy: -209.804081 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -49.091 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -475.332365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.332365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.332365 (E_RNA) where: Base-Base interactions energy: -285.423 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.339 local terms energy: -189.570361 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -332.478758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.478758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.478758 (E_RNA) where: Base-Base interactions energy: -154.787 where: short stacking energy: -108.250 Base-Backbone interact. energy: 0.851 local terms energy: -178.542602 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -298.496420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.496420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.496420 (E_RNA) where: Base-Base interactions energy: -144.138 where: short stacking energy: -107.308 Base-Backbone interact. energy: 3.391 local terms energy: -157.749147 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -213.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.792499 (E_RNA) where: Base-Base interactions energy: -67.605 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.252 local terms energy: -145.935079 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: 2.783 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -267.178363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.178363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.178363 (E_RNA) where: Base-Base interactions energy: -114.872 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.435 local terms energy: -151.871739 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -4.293 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: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -189.051210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.051210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.051210 (E_RNA) where: Base-Base interactions energy: -50.841 where: short stacking energy: -42.461 Base-Backbone interact. energy: -2.304 local terms energy: -135.906456 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: 5.352 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: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -181.887205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.887205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.887205 (E_RNA) where: Base-Base interactions energy: -62.734 where: short stacking energy: -58.733 Base-Backbone interact. energy: -1.011 local terms energy: -118.141288 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -11.313 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -662.790060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.790060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.790060 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -193.385 Base-Backbone interact. energy: 0.243 local terms energy: -237.664866 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -65.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -587.507860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.507860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507860 (E_RNA) where: Base-Base interactions energy: -368.213 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.736 local terms energy: -218.558907 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -525.553704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.553704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.553704 (E_RNA) where: Base-Base interactions energy: -321.033 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.340 local terms energy: -204.180948 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -44.355 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -477.669441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.669441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.669441 (E_RNA) where: Base-Base interactions energy: -293.326 where: short stacking energy: -140.440 Base-Backbone interact. energy: 0.130 local terms energy: -184.473442 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -34.109 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -336.672334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.672334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.672334 (E_RNA) where: Base-Base interactions energy: -164.306 where: short stacking energy: -102.679 Base-Backbone interact. energy: 0.633 local terms energy: -172.999130 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -17.797 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -310.839433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.839433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.839433 (E_RNA) where: Base-Base interactions energy: -144.655 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.672 local terms energy: -165.512137 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -239.862133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.862133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.862133 (E_RNA) where: Base-Base interactions energy: -85.624 where: short stacking energy: -78.372 Base-Backbone interact. energy: -0.685 local terms energy: -153.552970 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -307.519454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.519454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.519454 (E_RNA) where: Base-Base interactions energy: -164.697 where: short stacking energy: -96.117 Base-Backbone interact. energy: -0.328 local terms energy: -142.494330 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -18.335 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -196.209807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.209807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.209807 (E_RNA) where: Base-Base interactions energy: -57.027 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.475 local terms energy: -138.708427 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: 1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -187.823676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.823676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.823676 (E_RNA) where: Base-Base interactions energy: -66.448 where: short stacking energy: -46.722 Base-Backbone interact. energy: 0.035 local terms energy: -121.410367 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: 7.792 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -662.625133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.625133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.625133 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -205.477 Base-Backbone interact. energy: -0.406 local terms energy: -240.839044 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -602.622844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.622844 (E_RNA) where: Base-Base interactions energy: -373.515 where: short stacking energy: -194.437 Base-Backbone interact. energy: -0.259 local terms energy: -228.848803 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -531.278178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.278178 (E_RNA) where: Base-Base interactions energy: -319.047 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.272 local terms energy: -211.958643 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -484.396759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.396759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396759 (E_RNA) where: Base-Base interactions energy: -302.255 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.645 local terms energy: -181.496898 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -406.795996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.795996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.795996 (E_RNA) where: Base-Base interactions energy: -225.340 where: short stacking energy: -109.817 Base-Backbone interact. energy: -1.653 local terms energy: -179.802945 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -307.370329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.370329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.370329 (E_RNA) where: Base-Base interactions energy: -147.481 where: short stacking energy: -98.466 Base-Backbone interact. energy: 0.124 local terms energy: -160.013307 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -313.909312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.909312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.909312 (E_RNA) where: Base-Base interactions energy: -139.410 where: short stacking energy: -92.718 Base-Backbone interact. energy: 0.805 local terms energy: -175.303852 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -14.189 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -202.020475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.020475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.020475 (E_RNA) where: Base-Base interactions energy: -65.600 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.653 local terms energy: -135.767529 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: 9.182 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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -198.716737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.716737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.716737 (E_RNA) where: Base-Base interactions energy: -62.250 where: short stacking energy: -61.087 Base-Backbone interact. energy: 1.174 local terms energy: -137.640712 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -24.488 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -192.937210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.937210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.937210 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -65.882 Base-Backbone interact. energy: 0.436 local terms energy: -127.491359 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -11.329 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: 81 Temperature: 0.900000 Total energy: -660.969524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.969524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.969524 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -196.039 Base-Backbone interact. energy: -0.601 local terms energy: -230.536669 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -59.658 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -608.239983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.239983 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -192.947 Base-Backbone interact. energy: -0.393 local terms energy: -228.316263 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -35.243 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: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -524.519917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.519917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.519917 (E_RNA) where: Base-Base interactions energy: -316.092 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.680 local terms energy: -207.747966 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -39.044 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -469.314490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.314490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.314490 (E_RNA) where: Base-Base interactions energy: -288.435 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.963 local terms energy: -179.916817 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -415.410511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.410511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.410511 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -119.173 Base-Backbone interact. energy: -1.064 local terms energy: -185.380681 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -297.779371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.779371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.779371 (E_RNA) where: Base-Base interactions energy: -132.011 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.657 local terms energy: -165.111665 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -4.606 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -296.727891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.727891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.727891 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -101.749 Base-Backbone interact. energy: 1.271 local terms energy: -158.339530 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -200.184799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.184799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.184799 (E_RNA) where: Base-Base interactions energy: -59.538 where: short stacking energy: -56.611 Base-Backbone interact. energy: -0.232 local terms energy: -140.414919 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -1.260 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -199.125992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.125992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.125992 (E_RNA) where: Base-Base interactions energy: -66.830 where: short stacking energy: -59.263 Base-Backbone interact. energy: 1.446 local terms energy: -133.741559 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -179.492082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.492082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.492082 (E_RNA) where: Base-Base interactions energy: -47.831 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.834 local terms energy: -130.826694 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: 2.344 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -684.506344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.506344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.506344 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -219.609 Base-Backbone interact. energy: -0.271 local terms energy: -235.634722 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -70.411 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -586.265273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265273 (E_RNA) where: Base-Base interactions energy: -367.785 where: short stacking energy: -189.773 Base-Backbone interact. energy: -0.392 local terms energy: -218.088941 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -534.781837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.781837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781837 (E_RNA) where: Base-Base interactions energy: -322.456 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.176 local terms energy: -212.150247 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -473.416830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.416830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.416830 (E_RNA) where: Base-Base interactions energy: -265.691 where: short stacking energy: -133.256 Base-Backbone interact. energy: 0.365 local terms energy: -208.091644 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -407.346642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.346642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.346642 (E_RNA) where: Base-Base interactions energy: -232.157 where: short stacking energy: -106.421 Base-Backbone interact. energy: -0.929 local terms energy: -174.260509 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -307.096731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.096731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.096731 (E_RNA) where: Base-Base interactions energy: -149.648 where: short stacking energy: -95.733 Base-Backbone interact. energy: -0.253 local terms energy: -157.195819 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -272.362977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.362977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.362977 (E_RNA) where: Base-Base interactions energy: -114.583 where: short stacking energy: -69.397 Base-Backbone interact. energy: 0.668 local terms energy: -158.447644 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -203.448780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.448780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.448780 (E_RNA) where: Base-Base interactions energy: -63.236 where: short stacking energy: -57.530 Base-Backbone interact. energy: -1.240 local terms energy: -138.972170 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -215.118340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.118340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.118340 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -65.157 Base-Backbone interact. energy: 4.421 local terms energy: -125.607639 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -179.594665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.594665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.594665 (E_RNA) where: Base-Base interactions energy: -71.946 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.957 local terms energy: -106.691421 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: 3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -701.138381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.138381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.138381 (E_RNA) where: Base-Base interactions energy: -449.672 where: short stacking energy: -224.111 Base-Backbone interact. energy: 1.076 local terms energy: -252.541964 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -69.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -581.721638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721638 (E_RNA) where: Base-Base interactions energy: -349.643 where: short stacking energy: -172.911 Base-Backbone interact. energy: 0.291 local terms energy: -232.369390 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -59.144 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -532.518986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.518986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.518986 (E_RNA) where: Base-Base interactions energy: -320.069 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.259 local terms energy: -212.191109 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.331 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -454.591085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.591085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.591085 (E_RNA) where: Base-Base interactions energy: -249.138 where: short stacking energy: -129.367 Base-Backbone interact. energy: 1.004 local terms energy: -206.456880 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -36.702 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -393.541130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.541130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.541130 (E_RNA) where: Base-Base interactions energy: -216.304 where: short stacking energy: -112.434 Base-Backbone interact. energy: -1.641 local terms energy: -175.596007 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -299.964454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.964454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.964454 (E_RNA) where: Base-Base interactions energy: -154.521 where: short stacking energy: -106.323 Base-Backbone interact. energy: -0.486 local terms energy: -144.957113 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -291.434604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.434604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.434604 (E_RNA) where: Base-Base interactions energy: -143.108 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.629 local terms energy: -147.697494 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -232.093443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.093443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.093443 (E_RNA) where: Base-Base interactions energy: -79.058 where: short stacking energy: -60.781 Base-Backbone interact. energy: 2.666 local terms energy: -155.700853 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -199.591454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.591454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.591454 (E_RNA) where: Base-Base interactions energy: -53.270 where: short stacking energy: -53.270 Base-Backbone interact. energy: -0.153 local terms energy: -146.168418 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -191.317521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.317521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.317521 (E_RNA) where: Base-Base interactions energy: -62.829 where: short stacking energy: -52.490 Base-Backbone interact. energy: 1.375 local terms energy: -129.862988 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -611.332211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.332211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.332211 (E_RNA) where: Base-Base interactions energy: -379.345 where: short stacking energy: -197.925 Base-Backbone interact. energy: 0.804 local terms energy: -232.791281 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -663.735628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.735628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.735628 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -210.785 Base-Backbone interact. energy: -1.311 local terms energy: -236.040070 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -65.533 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -547.252780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.252780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252780 (E_RNA) where: Base-Base interactions energy: -334.302 where: short stacking energy: -168.962 Base-Backbone interact. energy: 0.719 local terms energy: -213.668873 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.918 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -475.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107344 (E_RNA) where: Base-Base interactions energy: -271.529 where: short stacking energy: -142.368 Base-Backbone interact. energy: 0.610 local terms energy: -204.188247 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -39.137 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -390.974392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.974392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.974392 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -123.645 Base-Backbone interact. energy: -1.147 local terms energy: -162.432574 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -293.518187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.518187 (E_RNA) where: Base-Base interactions energy: -146.494 where: short stacking energy: -76.373 Base-Backbone interact. energy: 0.039 local terms energy: -147.063106 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -9.510 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -298.961148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.961148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.961148 (E_RNA) where: Base-Base interactions energy: -145.762 where: short stacking energy: -96.230 Base-Backbone interact. energy: 2.024 local terms energy: -155.222882 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -227.432557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.432557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.432557 (E_RNA) where: Base-Base interactions energy: -79.776 where: short stacking energy: -56.649 Base-Backbone interact. energy: -1.035 local terms energy: -146.621612 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: 8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -193.811018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.811018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.811018 (E_RNA) where: Base-Base interactions energy: -67.459 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.356 local terms energy: -125.996505 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -182.689082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.689082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.689082 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -40.595 Base-Backbone interact. energy: -0.428 local terms energy: -125.611042 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -598.874903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.874903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.874903 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -196.867 Base-Backbone interact. energy: -1.219 local terms energy: -225.392939 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -52.580 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -645.973412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.973412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.973412 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -200.869 Base-Backbone interact. energy: -0.324 local terms energy: -225.394516 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -25.484 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -567.829372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829372 (E_RNA) where: Base-Base interactions energy: -342.158 where: short stacking energy: -176.114 Base-Backbone interact. energy: 0.003 local terms energy: -225.674200 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -500.402385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.402385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.402385 (E_RNA) where: Base-Base interactions energy: -303.835 where: short stacking energy: -149.462 Base-Backbone interact. energy: 1.385 local terms energy: -197.952024 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -389.838699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.838699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.838699 (E_RNA) where: Base-Base interactions energy: -205.158 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.950 local terms energy: -183.731331 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -22.397 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: 85 Temperature: 1.150000 Total energy: -367.115485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.115485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.115485 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.145 local terms energy: -180.757378 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -262.470228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.470228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.470228 (E_RNA) where: Base-Base interactions energy: -119.542 where: short stacking energy: -83.602 Base-Backbone interact. energy: -1.191 local terms energy: -141.737174 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -223.408203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.408203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.408203 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -59.323 Base-Backbone interact. energy: -1.830 local terms energy: -156.185933 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -198.860186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.860186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.860186 (E_RNA) where: Base-Base interactions energy: -66.047 where: short stacking energy: -63.479 Base-Backbone interact. energy: -0.441 local terms energy: -132.371368 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -174.586788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.586788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.586788 (E_RNA) where: Base-Base interactions energy: -56.862 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.569 local terms energy: -117.155691 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -677.571821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.571821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.571821 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -207.813 Base-Backbone interact. energy: -0.454 local terms energy: -236.635450 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -606.877964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.877964 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -187.937 Base-Backbone interact. energy: -0.983 local terms energy: -232.766244 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -566.613933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613933 (E_RNA) where: Base-Base interactions energy: -346.236 where: short stacking energy: -176.554 Base-Backbone interact. energy: 0.105 local terms energy: -220.482892 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -500.792181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.792181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.792181 (E_RNA) where: Base-Base interactions energy: -299.524 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.981 local terms energy: -200.286739 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -375.510114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.510114 (E_RNA) where: Base-Base interactions energy: -185.143 where: short stacking energy: -97.400 Base-Backbone interact. energy: -0.877 local terms energy: -189.490751 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -22.124 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -385.399459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.399459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.399459 (E_RNA) where: Base-Base interactions energy: -220.009 where: short stacking energy: -99.346 Base-Backbone interact. energy: -1.268 local terms energy: -164.122392 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -292.098288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.098288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.098288 (E_RNA) where: Base-Base interactions energy: -130.853 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.470 local terms energy: -160.774905 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -10.819 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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -209.932107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.932107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.932107 (E_RNA) where: Base-Base interactions energy: -79.889 where: short stacking energy: -70.117 Base-Backbone interact. energy: -1.150 local terms energy: -128.893330 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: 1.705 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -206.961876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.961876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.961876 (E_RNA) where: Base-Base interactions energy: -68.135 where: short stacking energy: -54.807 Base-Backbone interact. energy: -2.115 local terms energy: -136.711794 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: 8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -185.240478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.240478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.240478 (E_RNA) where: Base-Base interactions energy: -61.278 where: short stacking energy: -50.750 Base-Backbone interact. energy: -0.785 local terms energy: -123.177331 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -14.896 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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -668.668341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.668341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.668341 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -204.493 Base-Backbone interact. energy: 1.085 local terms energy: -234.702810 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -574.325292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325292 (E_RNA) where: Base-Base interactions energy: -360.015 where: short stacking energy: -186.112 Base-Backbone interact. energy: 0.441 local terms energy: -214.751795 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -557.939650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.939650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.939650 (E_RNA) where: Base-Base interactions energy: -339.083 where: short stacking energy: -156.492 Base-Backbone interact. energy: 0.078 local terms energy: -218.934490 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -495.613475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.613475 (E_RNA) where: Base-Base interactions energy: -299.142 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.501 local terms energy: -195.970372 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -340.972263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.972263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.972263 (E_RNA) where: Base-Base interactions energy: -174.103 where: short stacking energy: -90.652 Base-Backbone interact. energy: -0.072 local terms energy: -166.798023 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -318.018555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.018555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.018555 (E_RNA) where: Base-Base interactions energy: -148.692 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.454 local terms energy: -168.873013 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -9.986 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -279.900117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.900117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.900117 (E_RNA) where: Base-Base interactions energy: -129.722 where: short stacking energy: -81.007 Base-Backbone interact. energy: -2.428 local terms energy: -147.749882 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -222.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.438019 (E_RNA) where: Base-Base interactions energy: -71.663 where: short stacking energy: -60.433 Base-Backbone interact. energy: 0.824 local terms energy: -151.598222 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -214.252549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.252549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.252549 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -63.003 Base-Backbone interact. energy: 0.039 local terms energy: -137.802096 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -178.993000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.993000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.993000 (E_RNA) where: Base-Base interactions energy: -64.112 where: short stacking energy: -49.695 Base-Backbone interact. energy: 0.716 local terms energy: -115.597676 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: 9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -678.799059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.799059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.799059 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -209.786 Base-Backbone interact. energy: -0.799 local terms energy: -248.906894 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -62.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -559.116617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116617 (E_RNA) where: Base-Base interactions energy: -338.193 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.870 local terms energy: -220.053102 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -566.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794250 (E_RNA) where: Base-Base interactions energy: -359.459 where: short stacking energy: -178.446 Base-Backbone interact. energy: -1.486 local terms energy: -205.849211 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -498.386848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.386848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.386848 (E_RNA) where: Base-Base interactions energy: -293.355 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.687 local terms energy: -204.344378 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -388.335825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.335825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.335825 (E_RNA) where: Base-Base interactions energy: -227.718 where: short stacking energy: -117.433 Base-Backbone interact. energy: 2.855 local terms energy: -163.472906 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -21.916 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -346.373661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.373661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.373661 (E_RNA) where: Base-Base interactions energy: -177.850 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.840 local terms energy: -167.682975 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -235.234699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.234699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.234699 (E_RNA) where: Base-Base interactions energy: -90.313 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.859 local terms energy: -144.062837 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -8.436 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -280.819830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.819830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.819830 (E_RNA) where: Base-Base interactions energy: -134.097 where: short stacking energy: -80.519 Base-Backbone interact. energy: -1.786 local terms energy: -144.937297 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -208.258676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.258676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.258676 (E_RNA) where: Base-Base interactions energy: -86.078 where: short stacking energy: -56.089 Base-Backbone interact. energy: -1.092 local terms energy: -121.089193 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: 5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -180.629107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.629107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.629107 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -44.980 Base-Backbone interact. energy: -1.383 local terms energy: -125.817940 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -680.074324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.074324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.074324 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -218.515 Base-Backbone interact. energy: -0.494 local terms energy: -241.376994 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -561.554662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.554662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554662 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -186.779 Base-Backbone interact. energy: -1.378 local terms energy: -207.067863 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -54.630 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: 89 Temperature: 1.000000 Total energy: -563.855414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.855414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855414 (E_RNA) where: Base-Base interactions energy: -339.210 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.758 local terms energy: -223.887014 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -515.717095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.717095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.717095 (E_RNA) where: Base-Base interactions energy: -320.386 where: short stacking energy: -156.408 Base-Backbone interact. energy: -1.001 local terms energy: -194.329747 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -26.319 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -387.019490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.019490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.019490 (E_RNA) where: Base-Base interactions energy: -207.977 where: short stacking energy: -118.355 Base-Backbone interact. energy: -0.459 local terms energy: -178.584001 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -311.978537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.978537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.978537 (E_RNA) where: Base-Base interactions energy: -156.017 where: short stacking energy: -92.403 Base-Backbone interact. energy: -1.309 local terms energy: -154.652546 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -243.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661622 (E_RNA) where: Base-Base interactions energy: -79.708 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.645 local terms energy: -163.308114 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -7.651 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: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -290.241062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.241062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.241062 (E_RNA) where: Base-Base interactions energy: -153.408 where: short stacking energy: -86.942 Base-Backbone interact. energy: 0.210 local terms energy: -137.042312 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -214.750746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.750746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.750746 (E_RNA) where: Base-Base interactions energy: -89.069 where: short stacking energy: -61.688 Base-Backbone interact. energy: 1.331 local terms energy: -127.013396 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -199.702136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.702136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702136 (E_RNA) where: Base-Base interactions energy: -75.911 where: short stacking energy: -65.165 Base-Backbone interact. energy: -1.269 local terms energy: -122.522478 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -0.248 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -683.336635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.336635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.336635 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -211.032 Base-Backbone interact. energy: -0.420 local terms energy: -262.613690 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -561.084649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084649 (E_RNA) where: Base-Base interactions energy: -339.195 where: short stacking energy: -177.073 Base-Backbone interact. energy: -1.021 local terms energy: -220.868620 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -545.780526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.780526 (E_RNA) where: Base-Base interactions energy: -334.416 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.245 local terms energy: -211.119198 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -501.565290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.565290 (E_RNA) where: Base-Base interactions energy: -294.508 where: short stacking energy: -135.540 Base-Backbone interact. energy: -1.453 local terms energy: -205.604205 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -385.738817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.738817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.738817 (E_RNA) where: Base-Base interactions energy: -217.294 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.460 local terms energy: -167.984631 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -23.976 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -356.353617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.353617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353617 (E_RNA) where: Base-Base interactions energy: -195.826 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.923 local terms energy: -159.604754 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -13.450 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -274.438049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.438049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.438049 (E_RNA) where: Base-Base interactions energy: -119.208 where: short stacking energy: -57.652 Base-Backbone interact. energy: -0.344 local terms energy: -154.885912 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -0.308 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -203.548290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.548290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.548290 (E_RNA) where: Base-Base interactions energy: -72.063 where: short stacking energy: -61.137 Base-Backbone interact. energy: -0.674 local terms energy: -130.811316 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -1.557 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -187.656869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.656869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.656869 (E_RNA) where: Base-Base interactions energy: -51.248 where: short stacking energy: -44.755 Base-Backbone interact. energy: 5.538 local terms energy: -141.947289 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: 3.989 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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -185.264416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.264416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.264416 (E_RNA) where: Base-Base interactions energy: -54.132 where: short stacking energy: -48.607 Base-Backbone interact. energy: -0.550 local terms energy: -130.582957 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -2.026 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -688.739997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.739997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.739997 (E_RNA) where: Base-Base interactions energy: -448.676 where: short stacking energy: -220.254 Base-Backbone interact. energy: -0.058 local terms energy: -240.005747 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -579.645904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.645904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645904 (E_RNA) where: Base-Base interactions energy: -337.418 where: short stacking energy: -164.049 Base-Backbone interact. energy: -3.170 local terms energy: -239.057572 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -549.100258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.100258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100258 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -175.159 Base-Backbone interact. energy: -1.012 local terms energy: -206.819051 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -465.721551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.721551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.721551 (E_RNA) where: Base-Base interactions energy: -281.350 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.398 local terms energy: -183.973946 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -395.203366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.203366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.203366 (E_RNA) where: Base-Base interactions energy: -219.858 where: short stacking energy: -119.312 Base-Backbone interact. energy: -1.389 local terms energy: -173.956377 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -289.598656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.598656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.598656 (E_RNA) where: Base-Base interactions energy: -143.631 where: short stacking energy: -86.232 Base-Backbone interact. energy: -1.037 local terms energy: -144.930403 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -294.621488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.621488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.621488 (E_RNA) where: Base-Base interactions energy: -134.456 where: short stacking energy: -84.097 Base-Backbone interact. energy: 1.637 local terms energy: -161.802538 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -11.162 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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -220.207210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.207210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.207210 (E_RNA) where: Base-Base interactions energy: -85.813 where: short stacking energy: -61.104 Base-Backbone interact. energy: 2.639 local terms energy: -137.032916 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -27.863 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -200.515861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.515861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.515861 (E_RNA) where: Base-Base interactions energy: -65.329 where: short stacking energy: -55.738 Base-Backbone interact. energy: 0.942 local terms energy: -136.129607 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -4.223 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -202.399059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.399059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.399059 (E_RNA) where: Base-Base interactions energy: -67.468 where: short stacking energy: -67.468 Base-Backbone interact. energy: 1.329 local terms energy: -136.260350 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: 7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -692.506825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.506825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.506825 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -214.831 Base-Backbone interact. energy: -0.220 local terms energy: -258.265653 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -575.602189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602189 (E_RNA) where: Base-Base interactions energy: -361.034 where: short stacking energy: -192.458 Base-Backbone interact. energy: -0.563 local terms energy: -214.005250 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -573.386401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386401 (E_RNA) where: Base-Base interactions energy: -360.568 where: short stacking energy: -183.028 Base-Backbone interact. energy: -0.825 local terms energy: -211.993413 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -469.785382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.785382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.785382 (E_RNA) where: Base-Base interactions energy: -264.406 where: short stacking energy: -131.369 Base-Backbone interact. energy: -0.707 local terms energy: -204.672752 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -366.651597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.651597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.651597 (E_RNA) where: Base-Base interactions energy: -192.163 where: short stacking energy: -117.054 Base-Backbone interact. energy: 0.865 local terms energy: -175.353296 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -310.634463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.634463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.634463 (E_RNA) where: Base-Base interactions energy: -152.904 where: short stacking energy: -90.069 Base-Backbone interact. energy: -0.832 local terms energy: -156.898861 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.632 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -220.547105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.547105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.547105 (E_RNA) where: Base-Base interactions energy: -63.514 where: short stacking energy: -67.217 Base-Backbone interact. energy: -2.634 local terms energy: -154.399283 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -271.452487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.452487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.452487 (E_RNA) where: Base-Base interactions energy: -136.597 where: short stacking energy: -77.901 Base-Backbone interact. energy: -0.399 local terms energy: -134.456668 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -204.808260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.808260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.808260 (E_RNA) where: Base-Base interactions energy: -73.424 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.846 local terms energy: -130.538788 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -202.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.261459 (E_RNA) where: Base-Base interactions energy: -69.589 where: short stacking energy: -51.330 Base-Backbone interact. energy: -0.976 local terms energy: -131.696147 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -678.560214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.560214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560214 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -209.228 Base-Backbone interact. energy: 0.571 local terms energy: -247.321259 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -69.793 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: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -587.556506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.556506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556506 (E_RNA) where: Base-Base interactions energy: -365.507 where: short stacking energy: -180.331 Base-Backbone interact. energy: -0.516 local terms energy: -221.533343 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -558.444125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444125 (E_RNA) where: Base-Base interactions energy: -346.317 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.955 local terms energy: -211.172120 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -29.055 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -451.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.000517 (E_RNA) where: Base-Base interactions energy: -269.667 where: short stacking energy: -130.899 Base-Backbone interact. energy: -1.590 local terms energy: -179.744115 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -29.971 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: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -383.201464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.201464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201464 (E_RNA) where: Base-Base interactions energy: -206.232 where: short stacking energy: -108.282 Base-Backbone interact. energy: -0.612 local terms energy: -176.357686 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -350.345137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.345137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.345137 (E_RNA) where: Base-Base interactions energy: -191.336 where: short stacking energy: -113.117 Base-Backbone interact. energy: -2.518 local terms energy: -156.491712 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -17.198 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -230.720366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.720366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.720366 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -75.227 Base-Backbone interact. energy: -0.613 local terms energy: -153.446502 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -5.560 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -272.344671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.344671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.344671 (E_RNA) where: Base-Base interactions energy: -128.274 where: short stacking energy: -61.839 Base-Backbone interact. energy: 1.800 local terms energy: -145.871181 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -3.963 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: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -190.615341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.615341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.615341 (E_RNA) where: Base-Base interactions energy: -61.581 where: short stacking energy: -39.174 Base-Backbone interact. energy: 0.025 local terms energy: -129.059690 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: 13.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -203.943925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.943925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.943925 (E_RNA) where: Base-Base interactions energy: -68.088 where: short stacking energy: -54.852 Base-Backbone interact. energy: 1.080 local terms energy: -136.935940 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: 1.948 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -677.098011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.098011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.098011 (E_RNA) where: Base-Base interactions energy: -423.685 where: short stacking energy: -210.360 Base-Backbone interact. energy: -0.234 local terms energy: -253.178664 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -562.243195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.243195 (E_RNA) where: Base-Base interactions energy: -345.597 where: short stacking energy: -175.888 Base-Backbone interact. energy: -2.627 local terms energy: -214.019233 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -49.627 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -569.379118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.379118 (E_RNA) where: Base-Base interactions energy: -350.908 where: short stacking energy: -177.599 Base-Backbone interact. energy: 0.235 local terms energy: -218.705975 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -488.662315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.662315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662315 (E_RNA) where: Base-Base interactions energy: -282.690 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.922 local terms energy: -205.050067 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -357.674766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.674766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.674766 (E_RNA) where: Base-Base interactions energy: -185.781 where: short stacking energy: -102.934 Base-Backbone interact. energy: -1.128 local terms energy: -170.765231 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -12.664 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -327.674924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.674924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.674924 (E_RNA) where: Base-Base interactions energy: -154.947 where: short stacking energy: -109.429 Base-Backbone interact. energy: -1.063 local terms energy: -171.664594 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -23.660 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -305.152284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.152284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.152284 (E_RNA) where: Base-Base interactions energy: -144.756 where: short stacking energy: -74.644 Base-Backbone interact. energy: -0.022 local terms energy: -160.374354 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -216.637896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.637896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.637896 (E_RNA) where: Base-Base interactions energy: -80.173 where: short stacking energy: -62.745 Base-Backbone interact. energy: -0.685 local terms energy: -135.780321 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.035 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -195.675647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.675647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.675647 (E_RNA) where: Base-Base interactions energy: -63.603 where: short stacking energy: -44.755 Base-Backbone interact. energy: 3.755 local terms energy: -135.828093 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: 9.006 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -175.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.969814 (E_RNA) where: Base-Base interactions energy: -48.770 where: short stacking energy: -45.027 Base-Backbone interact. energy: -0.887 local terms energy: -126.313174 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: 11.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -669.951357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.951357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.951357 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -212.388 Base-Backbone interact. energy: 0.494 local terms energy: -252.468827 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -70.986 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -561.913858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913858 (E_RNA) where: Base-Base interactions energy: -346.178 where: short stacking energy: -186.449 Base-Backbone interact. energy: 3.322 local terms energy: -219.057657 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -573.765955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765955 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -184.927 Base-Backbone interact. energy: 0.828 local terms energy: -224.722310 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -458.479413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.479413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.479413 (E_RNA) where: Base-Base interactions energy: -275.928 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.540 local terms energy: -182.011486 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -366.630499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.630499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.630499 (E_RNA) where: Base-Base interactions energy: -191.673 where: short stacking energy: -114.264 Base-Backbone interact. energy: -0.990 local terms energy: -173.967165 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -29.254 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -331.913293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.913293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.913293 (E_RNA) where: Base-Base interactions energy: -159.553 where: short stacking energy: -103.517 Base-Backbone interact. energy: -0.709 local terms energy: -171.651819 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -25.364 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -308.618666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.618666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.618666 (E_RNA) where: Base-Base interactions energy: -157.723 where: short stacking energy: -112.857 Base-Backbone interact. energy: 1.986 local terms energy: -152.881839 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -16.814 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -207.560562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.560562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.560562 (E_RNA) where: Base-Base interactions energy: -58.993 where: short stacking energy: -42.657 Base-Backbone interact. energy: -0.949 local terms energy: -147.618738 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -196.464745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.464745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.464745 (E_RNA) where: Base-Base interactions energy: -53.134 where: short stacking energy: -47.901 Base-Backbone interact. energy: 0.025 local terms energy: -143.356204 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -180.331286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.331286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.331286 (E_RNA) where: Base-Base interactions energy: -57.544 where: short stacking energy: -52.993 Base-Backbone interact. energy: -1.969 local terms energy: -120.818524 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -675.230596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.230596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.230596 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -202.005 Base-Backbone interact. energy: -0.564 local terms energy: -241.894225 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -64.764 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -565.017648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017648 (E_RNA) where: Base-Base interactions energy: -348.867 where: short stacking energy: -172.475 Base-Backbone interact. energy: 0.239 local terms energy: -216.389846 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -568.651955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651955 (E_RNA) where: Base-Base interactions energy: -337.589 where: short stacking energy: -179.671 Base-Backbone interact. energy: -0.463 local terms energy: -230.599493 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -57.468 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -484.728818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.728818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.728818 (E_RNA) where: Base-Base interactions energy: -285.228 where: short stacking energy: -155.360 Base-Backbone interact. energy: 0.890 local terms energy: -200.390350 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -351.741436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.741436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.741436 (E_RNA) where: Base-Base interactions energy: -187.836 where: short stacking energy: -98.613 Base-Backbone interact. energy: -1.433 local terms energy: -162.471967 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -303.032943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.032943 (E_RNA) where: Base-Base interactions energy: -146.041 where: short stacking energy: -100.133 Base-Backbone interact. energy: -0.172 local terms energy: -156.819958 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -301.037598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.037598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.037598 (E_RNA) where: Base-Base interactions energy: -150.814 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.636 local terms energy: -149.586917 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -8.869 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -203.144338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.144338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.144338 (E_RNA) where: Base-Base interactions energy: -77.187 where: short stacking energy: -58.935 Base-Backbone interact. energy: 2.145 local terms energy: -128.102721 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -189.318480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.318480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.318480 (E_RNA) where: Base-Base interactions energy: -53.518 where: short stacking energy: -43.845 Base-Backbone interact. energy: -0.874 local terms energy: -134.926587 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -240.433683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.433683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.433683 (E_RNA) where: Base-Base interactions energy: -109.569 where: short stacking energy: -58.845 Base-Backbone interact. energy: 1.661 local terms energy: -132.525718 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: 1.443 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -668.508144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.508144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.508144 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -208.904 Base-Backbone interact. energy: -0.399 local terms energy: -241.732309 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -583.657573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657573 (E_RNA) where: Base-Base interactions energy: -368.674 where: short stacking energy: -193.698 Base-Backbone interact. energy: -0.269 local terms energy: -214.714639 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -58.717 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -551.716757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.716757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716757 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -160.473 Base-Backbone interact. energy: -1.918 local terms energy: -229.104590 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -387.076631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.076631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.076631 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -122.971 Base-Backbone interact. energy: 1.004 local terms energy: -175.562069 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -485.612620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.612620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.612620 (E_RNA) where: Base-Base interactions energy: -288.056 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.188 local terms energy: -197.369235 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -46.797 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -354.462551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.462551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.462551 (E_RNA) where: Base-Base interactions energy: -202.107 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.161 local terms energy: -152.194629 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -289.185069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.185069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.185069 (E_RNA) where: Base-Base interactions energy: -123.943 where: short stacking energy: -72.067 Base-Backbone interact. energy: -0.243 local terms energy: -164.999327 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -8.328 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -241.001030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.001030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.001030 (E_RNA) where: Base-Base interactions energy: -93.853 where: short stacking energy: -59.079 Base-Backbone interact. energy: 1.944 local terms energy: -149.091125 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -186.181545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.181545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.181545 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -57.476 Base-Backbone interact. energy: -0.447 local terms energy: -120.813680 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -239.679476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.679476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.679476 (E_RNA) where: Base-Base interactions energy: -98.259 where: short stacking energy: -53.663 Base-Backbone interact. energy: -1.425 local terms energy: -139.995464 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: 0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -665.900978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.900978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.900978 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -210.191 Base-Backbone interact. energy: -0.194 local terms energy: -244.204708 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -65.836 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -555.291858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291858 (E_RNA) where: Base-Base interactions energy: -335.859 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.139 local terms energy: -219.293777 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -506.829399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.829399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.829399 (E_RNA) where: Base-Base interactions energy: -292.745 where: short stacking energy: -155.559 Base-Backbone interact. energy: 1.866 local terms energy: -215.949913 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -424.373842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.373842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.373842 (E_RNA) where: Base-Base interactions energy: -237.536 where: short stacking energy: -122.907 Base-Backbone interact. energy: 0.426 local terms energy: -187.263362 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -479.308538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.308538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308538 (E_RNA) where: Base-Base interactions energy: -282.117 where: short stacking energy: -130.639 Base-Backbone interact. energy: 0.582 local terms energy: -197.773509 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -371.615712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.615712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.615712 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.700 local terms energy: -185.446827 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -32.181 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -282.651284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.651284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.651284 (E_RNA) where: Base-Base interactions energy: -130.617 where: short stacking energy: -76.390 Base-Backbone interact. energy: -1.161 local terms energy: -150.872362 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -8.947 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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -214.344811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.344811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.344811 (E_RNA) where: Base-Base interactions energy: -75.522 where: short stacking energy: -64.860 Base-Backbone interact. energy: -1.326 local terms energy: -137.497286 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -248.396412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.396412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.396412 (E_RNA) where: Base-Base interactions energy: -119.449 where: short stacking energy: -67.290 Base-Backbone interact. energy: 0.458 local terms energy: -129.405475 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -219.185862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.185862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.185862 (E_RNA) where: Base-Base interactions energy: -77.180 where: short stacking energy: -61.471 Base-Backbone interact. energy: 0.586 local terms energy: -142.591785 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -658.967592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.967592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.967592 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -217.937 Base-Backbone interact. energy: 0.036 local terms energy: -226.300547 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -572.021993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021993 (E_RNA) where: Base-Base interactions energy: -354.959 where: short stacking energy: -175.784 Base-Backbone interact. energy: -0.776 local terms energy: -216.287049 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -29.916 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: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -513.876708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.876708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.876708 (E_RNA) where: Base-Base interactions energy: -295.238 where: short stacking energy: -152.091 Base-Backbone interact. energy: -1.384 local terms energy: -217.255189 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -32.610 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -456.403607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.403607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.403607 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.519 local terms energy: -203.509350 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -406.992720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.992720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.992720 (E_RNA) where: Base-Base interactions energy: -241.381 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.617 local terms energy: -164.994278 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -312.859904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.859904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.859904 (E_RNA) where: Base-Base interactions energy: -149.673 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.120 local terms energy: -163.066618 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -315.381831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.381831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.381831 (E_RNA) where: Base-Base interactions energy: -158.477 where: short stacking energy: -83.201 Base-Backbone interact. energy: 0.259 local terms energy: -157.163417 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -251.647295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.647295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.647295 (E_RNA) where: Base-Base interactions energy: -120.637 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.428 local terms energy: -130.582792 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -254.603264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.603264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.603264 (E_RNA) where: Base-Base interactions energy: -124.984 where: short stacking energy: -64.783 Base-Backbone interact. energy: 0.520 local terms energy: -130.138920 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: 3.677 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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -209.091909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.091909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.091909 (E_RNA) where: Base-Base interactions energy: -65.491 where: short stacking energy: -54.363 Base-Backbone interact. energy: 0.703 local terms energy: -144.303670 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -663.369622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.369622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.369622 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -209.335 Base-Backbone interact. energy: -0.069 local terms energy: -245.994509 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -72.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -568.603027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603027 (E_RNA) where: Base-Base interactions energy: -344.212 where: short stacking energy: -161.173 Base-Backbone interact. energy: -1.509 local terms energy: -222.882272 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -516.077288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.077288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.077288 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.386 local terms energy: -199.662669 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -48.174 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -425.773205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.773205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.773205 (E_RNA) where: Base-Base interactions energy: -228.820 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.480 local terms energy: -196.473795 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -402.275114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.275114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.275114 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.583 local terms energy: -174.085930 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -309.503048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.503048 (E_RNA) where: Base-Base interactions energy: -140.826 where: short stacking energy: -82.997 Base-Backbone interact. energy: -2.381 local terms energy: -166.296002 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -312.238921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.238921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.238921 (E_RNA) where: Base-Base interactions energy: -167.204 where: short stacking energy: -84.820 Base-Backbone interact. energy: -1.305 local terms energy: -143.730101 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -5.308 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: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -283.304664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.304664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.304664 (E_RNA) where: Base-Base interactions energy: -137.960 where: short stacking energy: -82.567 Base-Backbone interact. energy: -2.118 local terms energy: -143.226730 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -192.409866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.409866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.409866 (E_RNA) where: Base-Base interactions energy: -67.934 where: short stacking energy: -64.019 Base-Backbone interact. energy: 2.410 local terms energy: -126.886369 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -192.811832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.811832 (E_RNA) where: Base-Base interactions energy: -59.609 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.054 local terms energy: -133.148324 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -665.907464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.907464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.907464 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -218.259 Base-Backbone interact. energy: -0.121 local terms energy: -236.775009 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -593.554804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.554804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554804 (E_RNA) where: Base-Base interactions energy: -353.055 where: short stacking energy: -179.151 Base-Backbone interact. energy: -1.967 local terms energy: -238.532437 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -56.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -482.963363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.963363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.963363 (E_RNA) where: Base-Base interactions energy: -275.540 where: short stacking energy: -154.464 Base-Backbone interact. energy: 1.333 local terms energy: -208.756640 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -414.512275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.512275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.512275 (E_RNA) where: Base-Base interactions energy: -229.609 where: short stacking energy: -140.221 Base-Backbone interact. energy: 0.740 local terms energy: -185.643278 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -376.176471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.176471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.176471 (E_RNA) where: Base-Base interactions energy: -210.423 where: short stacking energy: -112.570 Base-Backbone interact. energy: -1.521 local terms energy: -164.232837 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -318.643646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.643646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.643646 (E_RNA) where: Base-Base interactions energy: -136.808 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.078 local terms energy: -181.756867 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -294.832689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.832689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.832689 (E_RNA) where: Base-Base interactions energy: -133.647 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.536 local terms energy: -160.649167 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -306.665238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.665238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.665238 (E_RNA) where: Base-Base interactions energy: -140.098 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.290 local terms energy: -166.277280 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -204.145654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.145654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.145654 (E_RNA) where: Base-Base interactions energy: -63.317 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.256 local terms energy: -140.571928 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -188.971740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.971740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.971740 (E_RNA) where: Base-Base interactions energy: -57.057 where: short stacking energy: -52.217 Base-Backbone interact. energy: -1.297 local terms energy: -130.618333 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -676.863231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.863231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.863231 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -209.779 Base-Backbone interact. energy: -0.208 local terms energy: -251.182312 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -572.870267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870267 (E_RNA) where: Base-Base interactions energy: -346.377 where: short stacking energy: -173.402 Base-Backbone interact. energy: 0.451 local terms energy: -226.944627 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -527.499554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.499554 (E_RNA) where: Base-Base interactions energy: -323.251 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.542 local terms energy: -203.707294 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.524 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -395.759818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.759818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.759818 (E_RNA) where: Base-Base interactions energy: -226.240 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.337 local terms energy: -169.182873 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -25.092 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: 102 Temperature: 1.100000 Total energy: -340.486484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.486484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.486484 (E_RNA) where: Base-Base interactions energy: -176.172 where: short stacking energy: -123.140 Base-Backbone interact. energy: 3.339 local terms energy: -167.653764 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -397.595384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.595384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.595384 (E_RNA) where: Base-Base interactions energy: -231.420 where: short stacking energy: -126.838 Base-Backbone interact. energy: 0.260 local terms energy: -166.435447 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -27.312 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -291.285809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.285809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.285809 (E_RNA) where: Base-Base interactions energy: -122.473 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.762 local terms energy: -168.051664 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -271.391951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.391951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.391951 (E_RNA) where: Base-Base interactions energy: -145.049 where: short stacking energy: -58.876 Base-Backbone interact. energy: 1.598 local terms energy: -127.940119 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: 13.765 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: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -194.397653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.397653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.397653 (E_RNA) where: Base-Base interactions energy: -67.266 where: short stacking energy: -62.774 Base-Backbone interact. energy: 6.214 local terms energy: -133.345782 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -204.936075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.936075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.936075 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -48.827 Base-Backbone interact. energy: -1.342 local terms energy: -129.985606 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: 5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -674.359280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.359280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.359280 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -212.977 Base-Backbone interact. energy: -0.254 local terms energy: -246.348207 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -580.774924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.774924 (E_RNA) where: Base-Base interactions energy: -359.434 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.868 local terms energy: -220.473150 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -57.162 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -554.921180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921180 (E_RNA) where: Base-Base interactions energy: -339.348 where: short stacking energy: -166.239 Base-Backbone interact. energy: -1.132 local terms energy: -214.441305 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -401.280322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.280322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.280322 (E_RNA) where: Base-Base interactions energy: -207.143 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.348 local terms energy: -193.789205 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -390.067612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.067612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.067612 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -117.403 Base-Backbone interact. energy: 2.181 local terms energy: -180.246529 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -26.990 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -383.283062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.283062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.283062 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -99.650 Base-Backbone interact. energy: -1.593 local terms energy: -180.837515 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -295.353937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.353937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.353937 (E_RNA) where: Base-Base interactions energy: -133.374 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.757 local terms energy: -161.223541 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -280.354037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.354037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.354037 (E_RNA) where: Base-Base interactions energy: -132.016 where: short stacking energy: -72.542 Base-Backbone interact. energy: 0.583 local terms energy: -148.920650 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -259.195260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.195260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.195260 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -88.603 Base-Backbone interact. energy: 2.065 local terms energy: -130.062351 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -180.409278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.409278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.409278 (E_RNA) where: Base-Base interactions energy: -53.387 where: short stacking energy: -53.354 Base-Backbone interact. energy: 2.879 local terms energy: -129.901357 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: 11.853 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -660.441168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.441168 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -208.557 Base-Backbone interact. energy: 0.316 local terms energy: -245.439168 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -594.989556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989556 (E_RNA) where: Base-Base interactions energy: -366.128 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.834 local terms energy: -228.027562 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -534.860223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.860223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.860223 (E_RNA) where: Base-Base interactions energy: -316.031 where: short stacking energy: -153.383 Base-Backbone interact. energy: -1.110 local terms energy: -217.720127 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -40.015 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -384.901473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.901473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.901473 (E_RNA) where: Base-Base interactions energy: -211.428 where: short stacking energy: -131.430 Base-Backbone interact. energy: -0.469 local terms energy: -173.003946 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -20.528 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -383.476257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.476257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.476257 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -107.797 Base-Backbone interact. energy: -1.161 local terms energy: -171.089169 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -375.217065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.217065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.217065 (E_RNA) where: Base-Base interactions energy: -198.598 where: short stacking energy: -92.077 Base-Backbone interact. energy: 2.273 local terms energy: -178.892398 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -19.541 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -320.213614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.213614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.213614 (E_RNA) where: Base-Base interactions energy: -157.157 where: short stacking energy: -87.305 Base-Backbone interact. energy: -1.783 local terms energy: -161.273919 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -296.534952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.534952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.534952 (E_RNA) where: Base-Base interactions energy: -147.547 where: short stacking energy: -93.661 Base-Backbone interact. energy: 1.735 local terms energy: -150.722443 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -4.347 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -214.954357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.954357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.954357 (E_RNA) where: Base-Base interactions energy: -105.719 where: short stacking energy: -69.045 Base-Backbone interact. energy: -0.524 local terms energy: -108.711815 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: 5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -202.071220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.071220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.071220 (E_RNA) where: Base-Base interactions energy: -58.469 where: short stacking energy: -46.788 Base-Backbone interact. energy: -0.767 local terms energy: -142.835109 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -3.412 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -657.839162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.839162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.839162 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -201.916 Base-Backbone interact. energy: -0.769 local terms energy: -235.132049 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -66.264 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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -524.659966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.659966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.659966 (E_RNA) where: Base-Base interactions energy: -300.568 where: short stacking energy: -158.110 Base-Backbone interact. energy: 0.198 local terms energy: -224.289673 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -554.007673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.007673 (E_RNA) where: Base-Base interactions energy: -333.949 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.350 local terms energy: -219.708576 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -424.001085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.001085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.001085 (E_RNA) where: Base-Base interactions energy: -223.908 where: short stacking energy: -108.211 Base-Backbone interact. energy: -2.371 local terms energy: -197.721752 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -19.869 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -333.728392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.728392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.728392 (E_RNA) where: Base-Base interactions energy: -180.351 where: short stacking energy: -108.797 Base-Backbone interact. energy: -1.603 local terms energy: -151.773799 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -341.567162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.567162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.567162 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.941 local terms energy: -163.271911 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -20.926 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -305.984202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.984202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.984202 (E_RNA) where: Base-Base interactions energy: -147.622 where: short stacking energy: -99.005 Base-Backbone interact. energy: 1.140 local terms energy: -159.502065 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -259.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.572764 (E_RNA) where: Base-Base interactions energy: -117.051 where: short stacking energy: -70.467 Base-Backbone interact. energy: 0.174 local terms energy: -142.695688 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -258.787458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.787458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.787458 (E_RNA) where: Base-Base interactions energy: -111.649 where: short stacking energy: -67.313 Base-Backbone interact. energy: -1.195 local terms energy: -145.943481 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -1.252 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -179.625450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.625450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.625450 (E_RNA) where: Base-Base interactions energy: -62.285 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.922 local terms energy: -116.418399 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: 7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -640.903117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.903117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.903117 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -204.397 Base-Backbone interact. energy: 0.103 local terms energy: -249.928901 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -65.586 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -533.733285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.733285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.733285 (E_RNA) where: Base-Base interactions energy: -323.870 where: short stacking energy: -182.355 Base-Backbone interact. energy: -0.260 local terms energy: -209.602526 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -32.463 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -570.767374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.767374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767374 (E_RNA) where: Base-Base interactions energy: -340.120 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.425 local terms energy: -230.222611 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -61.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -418.821577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.821577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.821577 (E_RNA) where: Base-Base interactions energy: -225.908 where: short stacking energy: -113.110 Base-Backbone interact. energy: -1.536 local terms energy: -191.377706 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -34.435 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: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -382.767974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.767974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.767974 (E_RNA) where: Base-Base interactions energy: -204.253 where: short stacking energy: -124.791 Base-Backbone interact. energy: -0.625 local terms energy: -177.890227 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -325.184107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.184107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.184107 (E_RNA) where: Base-Base interactions energy: -167.688 where: short stacking energy: -87.529 Base-Backbone interact. energy: -1.357 local terms energy: -156.138494 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -314.019266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.019266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.019266 (E_RNA) where: Base-Base interactions energy: -155.376 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.230 local terms energy: -158.412988 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -245.745600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.745600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.745600 (E_RNA) where: Base-Base interactions energy: -124.050 where: short stacking energy: -62.494 Base-Backbone interact. energy: -1.114 local terms energy: -120.581328 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -5.196 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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -273.374798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.374798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.374798 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -83.577 Base-Backbone interact. energy: -0.336 local terms energy: -134.595454 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -196.674991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.674991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.674991 (E_RNA) where: Base-Base interactions energy: -61.575 where: short stacking energy: -50.904 Base-Backbone interact. energy: -1.422 local terms energy: -133.677557 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: 6.670 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -642.492822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.492822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.492822 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -197.496 Base-Backbone interact. energy: -0.342 local terms energy: -222.134758 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -583.099425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.099425 (E_RNA) where: Base-Base interactions energy: -345.388 where: short stacking energy: -188.876 Base-Backbone interact. energy: -0.155 local terms energy: -237.556600 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -60.889 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -531.782858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.782858 (E_RNA) where: Base-Base interactions energy: -315.980 where: short stacking energy: -180.551 Base-Backbone interact. energy: -1.190 local terms energy: -214.612467 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -445.833039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.833039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.833039 (E_RNA) where: Base-Base interactions energy: -251.195 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.502 local terms energy: -194.136322 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -22.703 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -373.650598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.650598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.650598 (E_RNA) where: Base-Base interactions energy: -196.982 where: short stacking energy: -96.955 Base-Backbone interact. energy: -0.362 local terms energy: -176.306136 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -25.684 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -317.763288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.763288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.763288 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.350 local terms energy: -155.754467 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -19.599 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: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -332.597805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.597805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.597805 (E_RNA) where: Base-Base interactions energy: -167.088 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.792 local terms energy: -164.717615 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -256.620826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.620826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.620826 (E_RNA) where: Base-Base interactions energy: -101.366 where: short stacking energy: -77.757 Base-Backbone interact. energy: -1.152 local terms energy: -154.102196 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -195.123860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.123860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.123860 (E_RNA) where: Base-Base interactions energy: -68.611 where: short stacking energy: -48.066 Base-Backbone interact. energy: -2.014 local terms energy: -124.499129 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: 11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -195.514706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.514706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.514706 (E_RNA) where: Base-Base interactions energy: -56.942 where: short stacking energy: -36.798 Base-Backbone interact. energy: 0.892 local terms energy: -139.464320 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: 8.882 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -604.793007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793007 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -186.088 Base-Backbone interact. energy: 1.134 local terms energy: -234.424119 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -60.837 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -639.494696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.494696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.494696 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -190.753 Base-Backbone interact. energy: -0.258 local terms energy: -236.917200 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -60.655 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -525.462121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.462121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.462121 (E_RNA) where: Base-Base interactions energy: -301.361 where: short stacking energy: -140.699 Base-Backbone interact. energy: -1.022 local terms energy: -223.078486 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -46.772 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -467.459156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.459156 (E_RNA) where: Base-Base interactions energy: -287.171 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.333 local terms energy: -179.955184 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -373.862753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.862753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.862753 (E_RNA) where: Base-Base interactions energy: -205.818 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.203 local terms energy: -167.842253 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -326.223798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.223798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.223798 (E_RNA) where: Base-Base interactions energy: -154.070 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.558 local terms energy: -171.595746 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -14.959 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -347.022966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.022966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.022966 (E_RNA) where: Base-Base interactions energy: -187.801 where: short stacking energy: -104.071 Base-Backbone interact. energy: -0.142 local terms energy: -159.080054 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -21.971 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: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -224.029834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.029834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.029834 (E_RNA) where: Base-Base interactions energy: -110.586 where: short stacking energy: -67.943 Base-Backbone interact. energy: 0.802 local terms energy: -114.246060 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: 0.763 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -196.069987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.069987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.069987 (E_RNA) where: Base-Base interactions energy: -53.754 where: short stacking energy: -53.174 Base-Backbone interact. energy: 0.111 local terms energy: -142.427252 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -192.681863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.681863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.681863 (E_RNA) where: Base-Base interactions energy: -66.614 where: short stacking energy: -53.338 Base-Backbone interact. energy: 1.533 local terms energy: -127.599922 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -605.702943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702943 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -192.188 Base-Backbone interact. energy: -0.717 local terms energy: -235.739945 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -629.482127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.482127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.482127 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -201.881 Base-Backbone interact. energy: 0.486 local terms energy: -229.049756 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -62.345 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -533.726058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.726058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726058 (E_RNA) where: Base-Base interactions energy: -316.304 where: short stacking energy: -151.455 Base-Backbone interact. energy: -1.648 local terms energy: -215.773992 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -42.929 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -437.572378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.572378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.572378 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.078 local terms energy: -193.282849 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -35.572 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -375.862186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.862186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.862186 (E_RNA) where: Base-Base interactions energy: -201.857 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.900 local terms energy: -173.105397 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -375.471092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.471092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.471092 (E_RNA) where: Base-Base interactions energy: -202.278 where: short stacking energy: -105.976 Base-Backbone interact. energy: 1.411 local terms energy: -174.603735 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -294.397916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.397916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.397916 (E_RNA) where: Base-Base interactions energy: -126.748 where: short stacking energy: -75.818 Base-Backbone interact. energy: -1.013 local terms energy: -166.637045 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -212.704121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.704121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.704121 (E_RNA) where: Base-Base interactions energy: -78.855 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.512 local terms energy: -133.337161 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -5.887 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -250.056436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.056436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.056436 (E_RNA) where: Base-Base interactions energy: -117.633 where: short stacking energy: -84.061 Base-Backbone interact. energy: 0.465 local terms energy: -132.887749 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -181.451044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.451044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.451044 (E_RNA) where: Base-Base interactions energy: -43.643 where: short stacking energy: -36.920 Base-Backbone interact. energy: 0.779 local terms energy: -138.586571 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: 8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -666.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.906753 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -199.012 Base-Backbone interact. energy: -0.323 local terms energy: -253.751033 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -589.876906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876906 (E_RNA) where: Base-Base interactions energy: -349.758 where: short stacking energy: -193.537 Base-Backbone interact. energy: -0.126 local terms energy: -239.992701 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -42.725 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -516.524420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.524420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524420 (E_RNA) where: Base-Base interactions energy: -319.597 where: short stacking energy: -151.255 Base-Backbone interact. energy: -1.691 local terms energy: -195.235562 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -448.190926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.190926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.190926 (E_RNA) where: Base-Base interactions energy: -271.312 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.806 local terms energy: -176.072914 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -366.767565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.767565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.767565 (E_RNA) where: Base-Base interactions energy: -206.356 where: short stacking energy: -99.789 Base-Backbone interact. energy: -0.957 local terms energy: -159.454123 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -10.163 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: 110 Temperature: 1.150000 Total energy: -404.958153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.958153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.958153 (E_RNA) where: Base-Base interactions energy: -233.266 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.735 local terms energy: -170.956749 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -320.214200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.214200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.214200 (E_RNA) where: Base-Base interactions energy: -166.292 where: short stacking energy: -89.104 Base-Backbone interact. energy: 3.299 local terms energy: -157.221213 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -10.174 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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -243.579919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.579919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.579919 (E_RNA) where: Base-Base interactions energy: -89.994 where: short stacking energy: -84.250 Base-Backbone interact. energy: -0.397 local terms energy: -153.188845 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -11.183 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -210.537930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.537930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.537930 (E_RNA) where: Base-Base interactions energy: -69.586 where: short stacking energy: -68.307 Base-Backbone interact. energy: 0.948 local terms energy: -141.899347 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -182.596398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.596398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.596398 (E_RNA) where: Base-Base interactions energy: -50.878 where: short stacking energy: -48.055 Base-Backbone interact. energy: 1.850 local terms energy: -133.568838 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -681.686329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.686329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.686329 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -217.752 Base-Backbone interact. energy: -0.516 local terms energy: -249.673521 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -75.044 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -554.891427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.891427 (E_RNA) where: Base-Base interactions energy: -318.490 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.206 local terms energy: -236.194646 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -57.080 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -539.119156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.119156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.119156 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.239 local terms energy: -212.824236 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -404.092569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.092569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.092569 (E_RNA) where: Base-Base interactions energy: -225.481 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.590 local terms energy: -178.021460 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -358.800350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.800350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.800350 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.644 local terms energy: -163.145254 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -18.190 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -380.819417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.819417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.819417 (E_RNA) where: Base-Base interactions energy: -195.256 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.939 local terms energy: -184.624610 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -339.917904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.917904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.917904 (E_RNA) where: Base-Base interactions energy: -168.446 where: short stacking energy: -92.150 Base-Backbone interact. energy: -0.831 local terms energy: -170.640899 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -23.187 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -211.593204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.593204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.593204 (E_RNA) where: Base-Base interactions energy: -74.458 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.960 local terms energy: -136.175377 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: 4.001 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -209.731097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.731097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.731097 (E_RNA) where: Base-Base interactions energy: -70.406 where: short stacking energy: -56.157 Base-Backbone interact. energy: -1.313 local terms energy: -138.011815 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.162 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -180.958171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.958171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.958171 (E_RNA) where: Base-Base interactions energy: -57.784 where: short stacking energy: -56.866 Base-Backbone interact. energy: -1.680 local terms energy: -121.493459 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: 0.613 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -686.530874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.530874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.530874 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -215.534 Base-Backbone interact. energy: -1.474 local terms energy: -245.153141 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -583.022718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022718 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -197.713 Base-Backbone interact. energy: -0.362 local terms energy: -221.319297 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -539.782385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782385 (E_RNA) where: Base-Base interactions energy: -333.447 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.486 local terms energy: -205.849281 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -473.601633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.601633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601633 (E_RNA) where: Base-Base interactions energy: -287.562 where: short stacking energy: -151.046 Base-Backbone interact. energy: -1.407 local terms energy: -184.632931 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -367.296589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.296589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.296589 (E_RNA) where: Base-Base interactions energy: -189.759 where: short stacking energy: -100.215 Base-Backbone interact. energy: 0.369 local terms energy: -177.907163 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -322.218360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.218360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.218360 (E_RNA) where: Base-Base interactions energy: -158.033 where: short stacking energy: -75.814 Base-Backbone interact. energy: -1.755 local terms energy: -162.430641 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -302.699472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.699472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.699472 (E_RNA) where: Base-Base interactions energy: -136.096 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.521 local terms energy: -166.082394 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -201.740853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.740853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.740853 (E_RNA) where: Base-Base interactions energy: -55.377 where: short stacking energy: -54.482 Base-Backbone interact. energy: -1.001 local terms energy: -145.362156 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -210.767521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.767521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.767521 (E_RNA) where: Base-Base interactions energy: -80.343 where: short stacking energy: -65.252 Base-Backbone interact. energy: 1.087 local terms energy: -131.511595 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: 3.133 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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -207.954037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.954037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.954037 (E_RNA) where: Base-Base interactions energy: -56.996 where: short stacking energy: -54.465 Base-Backbone interact. energy: -0.686 local terms energy: -150.272028 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -31.727 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -696.991342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.991342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.991342 (E_RNA) where: Base-Base interactions energy: -446.995 where: short stacking energy: -226.965 Base-Backbone interact. energy: -0.464 local terms energy: -249.532822 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -71.496 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -592.236784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236784 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -199.665 Base-Backbone interact. energy: -0.852 local terms energy: -228.189461 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -59.205 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -533.420422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.420422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.420422 (E_RNA) where: Base-Base interactions energy: -332.273 where: short stacking energy: -181.996 Base-Backbone interact. energy: -0.103 local terms energy: -201.044689 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -450.111490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.111490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.111490 (E_RNA) where: Base-Base interactions energy: -276.002 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.700 local terms energy: -173.408886 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -368.276337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.276337 (E_RNA) where: Base-Base interactions energy: -213.199 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.348 local terms energy: -154.728915 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -327.494121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.494121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.494121 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -87.760 Base-Backbone interact. energy: -2.899 local terms energy: -154.505061 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -288.845385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.845385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.845385 (E_RNA) where: Base-Base interactions energy: -123.503 where: short stacking energy: -76.948 Base-Backbone interact. energy: -0.839 local terms energy: -164.503864 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -4.458 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -203.624642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.624642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.624642 (E_RNA) where: Base-Base interactions energy: -53.811 where: short stacking energy: -53.150 Base-Backbone interact. energy: 2.989 local terms energy: -152.803427 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -207.642621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.642621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.642621 (E_RNA) where: Base-Base interactions energy: -62.207 where: short stacking energy: -52.307 Base-Backbone interact. energy: -1.074 local terms energy: -144.362286 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -4.626 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -170.452638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.452638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.452638 (E_RNA) where: Base-Base interactions energy: -59.290 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.408 local terms energy: -110.755466 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: 6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -695.548434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.548434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.548434 (E_RNA) where: Base-Base interactions energy: -450.302 where: short stacking energy: -224.542 Base-Backbone interact. energy: -0.715 local terms energy: -244.531674 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -72.255 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -612.328905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.328905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328905 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -207.131 Base-Backbone interact. energy: -0.395 local terms energy: -232.769081 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -522.651902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.651902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.651902 (E_RNA) where: Base-Base interactions energy: -319.995 where: short stacking energy: -162.949 Base-Backbone interact. energy: 0.767 local terms energy: -203.424205 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -454.268296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.268296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.268296 (E_RNA) where: Base-Base interactions energy: -263.107 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.855 local terms energy: -190.307128 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -30.142 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -375.545668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.545668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.545668 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -106.558 Base-Backbone interact. energy: -1.538 local terms energy: -173.890810 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -337.540112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.540112 (E_RNA) where: Base-Base interactions energy: -167.587 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.372 local terms energy: -169.581103 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -286.896821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.896821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.896821 (E_RNA) where: Base-Base interactions energy: -125.839 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.405 local terms energy: -160.652572 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -258.894126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.894126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.894126 (E_RNA) where: Base-Base interactions energy: -99.884 where: short stacking energy: -83.939 Base-Backbone interact. energy: 2.274 local terms energy: -161.284379 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -20.487 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -199.926643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.926643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.926643 (E_RNA) where: Base-Base interactions energy: -71.710 where: short stacking energy: -64.364 Base-Backbone interact. energy: -1.916 local terms energy: -126.300575 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -13.516 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -205.502234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.502234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.502234 (E_RNA) where: Base-Base interactions energy: -81.283 where: short stacking energy: -62.528 Base-Backbone interact. energy: -0.091 local terms energy: -124.128115 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -3.055 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -691.483770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.483770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.483770 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -220.252 Base-Backbone interact. energy: -0.227 local terms energy: -245.966233 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -69.635 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.673961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.673961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673961 (E_RNA) where: Base-Base interactions energy: -370.670 where: short stacking energy: -193.809 Base-Backbone interact. energy: -0.572 local terms energy: -223.432592 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -512.263848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.263848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.263848 (E_RNA) where: Base-Base interactions energy: -302.407 where: short stacking energy: -153.179 Base-Backbone interact. energy: 1.109 local terms energy: -210.965405 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -43.829 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -490.219376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.219376 (E_RNA) where: Base-Base interactions energy: -294.261 where: short stacking energy: -154.606 Base-Backbone interact. energy: 0.276 local terms energy: -196.233830 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -391.664949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.664949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.664949 (E_RNA) where: Base-Base interactions energy: -200.067 where: short stacking energy: -115.496 Base-Backbone interact. energy: -1.098 local terms energy: -190.499910 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -26.004 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -320.569359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.569359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.569359 (E_RNA) where: Base-Base interactions energy: -169.059 where: short stacking energy: -86.500 Base-Backbone interact. energy: -0.311 local terms energy: -151.198801 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -291.544929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.544929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.544929 (E_RNA) where: Base-Base interactions energy: -134.037 where: short stacking energy: -74.027 Base-Backbone interact. energy: 0.677 local terms energy: -158.184160 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -11.864 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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -198.370536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.370536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370536 (E_RNA) where: Base-Base interactions energy: -77.094 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.351 local terms energy: -120.925319 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: 3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -185.731876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.731876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.731876 (E_RNA) where: Base-Base interactions energy: -66.462 where: short stacking energy: -66.462 Base-Backbone interact. energy: 1.723 local terms energy: -120.992205 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -2.829 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -179.514853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.514853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.514853 (E_RNA) where: Base-Base interactions energy: -64.672 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.538 local terms energy: -114.304819 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: 3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -700.142583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.142583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.142583 (E_RNA) where: Base-Base interactions energy: -457.474 where: short stacking energy: -229.568 Base-Backbone interact. energy: -0.031 local terms energy: -242.637950 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -69.691 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -604.967410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967410 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -195.080 Base-Backbone interact. energy: -0.344 local terms energy: -231.931023 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -541.559054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559054 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.307 local terms energy: -213.766988 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -53.628 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -481.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.552023 (E_RNA) where: Base-Base interactions energy: -283.170 where: short stacking energy: -135.102 Base-Backbone interact. energy: -1.048 local terms energy: -197.333509 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -374.650388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.650388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.650388 (E_RNA) where: Base-Base interactions energy: -203.175 where: short stacking energy: -98.093 Base-Backbone interact. energy: -1.336 local terms energy: -170.139510 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -14.556 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -375.809979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.809979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809979 (E_RNA) where: Base-Base interactions energy: -214.012 where: short stacking energy: -95.283 Base-Backbone interact. energy: 1.292 local terms energy: -163.090397 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -306.129909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.129909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.129909 (E_RNA) where: Base-Base interactions energy: -147.671 where: short stacking energy: -92.881 Base-Backbone interact. energy: -1.012 local terms energy: -157.446572 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -200.173505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.173505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.173505 (E_RNA) where: Base-Base interactions energy: -68.892 where: short stacking energy: -59.711 Base-Backbone interact. energy: 2.484 local terms energy: -133.765669 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -0.898 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -195.549459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.549459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.549459 (E_RNA) where: Base-Base interactions energy: -52.445 where: short stacking energy: -49.428 Base-Backbone interact. energy: 2.191 local terms energy: -145.295396 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: 11.277 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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -192.374320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.374320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.374320 (E_RNA) where: Base-Base interactions energy: -66.794 where: short stacking energy: -48.959 Base-Backbone interact. energy: 2.518 local terms energy: -128.098301 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -2.503 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -680.864027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.864027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.864027 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -220.941 Base-Backbone interact. energy: -0.486 local terms energy: -241.243309 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -72.632 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: 117 Temperature: 0.950000 Total energy: -600.735718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735718 (E_RNA) where: Base-Base interactions energy: -355.469 where: short stacking energy: -192.060 Base-Backbone interact. energy: -1.026 local terms energy: -244.240909 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -64.087 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -529.471098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.471098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.471098 (E_RNA) where: Base-Base interactions energy: -309.619 where: short stacking energy: -164.102 Base-Backbone interact. energy: -1.571 local terms energy: -218.281736 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -31.467 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -484.254985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.254985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.254985 (E_RNA) where: Base-Base interactions energy: -279.283 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.254 local terms energy: -204.717387 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -36.112 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -368.348165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.348165 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -95.226 Base-Backbone interact. energy: -1.744 local terms energy: -170.508545 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -16.003 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -348.653279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.653279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.653279 (E_RNA) where: Base-Base interactions energy: -193.849 where: short stacking energy: -94.775 Base-Backbone interact. energy: 4.808 local terms energy: -159.612222 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -16.328 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -289.261474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.261474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.261474 (E_RNA) where: Base-Base interactions energy: -146.049 where: short stacking energy: -93.492 Base-Backbone interact. energy: -0.317 local terms energy: -142.895213 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -27.544 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -213.345121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.345121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.345121 (E_RNA) where: Base-Base interactions energy: -75.667 where: short stacking energy: -63.920 Base-Backbone interact. energy: -0.373 local terms energy: -137.305233 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -9.692 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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -200.524396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.524396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.524396 (E_RNA) where: Base-Base interactions energy: -74.481 where: short stacking energy: -67.605 Base-Backbone interact. energy: -1.051 local terms energy: -124.991483 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: 8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -190.255689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.255689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.255689 (E_RNA) where: Base-Base interactions energy: -55.176 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.759 local terms energy: -134.320468 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -682.922990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.922990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.922990 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -219.742 Base-Backbone interact. energy: -1.039 local terms energy: -242.290249 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -582.525987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525987 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.598 local terms energy: -238.219137 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -548.488847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.488847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488847 (E_RNA) where: Base-Base interactions energy: -324.787 where: short stacking energy: -180.757 Base-Backbone interact. energy: -0.099 local terms energy: -223.602365 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -469.751246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.751246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.751246 (E_RNA) where: Base-Base interactions energy: -282.979 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.747 local terms energy: -186.024675 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -23.620 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -384.925298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.925298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925298 (E_RNA) where: Base-Base interactions energy: -210.313 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.357 local terms energy: -174.255298 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -17.809 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -325.923897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.923897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.923897 (E_RNA) where: Base-Base interactions energy: -170.007 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.541 local terms energy: -155.376116 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -12.181 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -230.399457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.399457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.399457 (E_RNA) where: Base-Base interactions energy: -90.509 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.652 local terms energy: -139.237994 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -261.694629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.694629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.694629 (E_RNA) where: Base-Base interactions energy: -117.782 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.918 local terms energy: -142.994140 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -188.713157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.713157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.713157 (E_RNA) where: Base-Base interactions energy: -56.406 where: short stacking energy: -47.388 Base-Backbone interact. energy: 1.286 local terms energy: -133.593073 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: 4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -184.113506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.113506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.113506 (E_RNA) where: Base-Base interactions energy: -55.457 where: short stacking energy: -51.930 Base-Backbone interact. energy: 1.086 local terms energy: -129.741940 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: 9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -702.446793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.446793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.446793 (E_RNA) where: Base-Base interactions energy: -451.501 where: short stacking energy: -222.549 Base-Backbone interact. energy: -0.892 local terms energy: -250.053787 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -572.533008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533008 (E_RNA) where: Base-Base interactions energy: -352.403 where: short stacking energy: -191.280 Base-Backbone interact. energy: -0.386 local terms energy: -219.743724 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -561.471651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471651 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.060 local terms energy: -228.601514 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -55.114 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -455.387300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.387300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.387300 (E_RNA) where: Base-Base interactions energy: -273.700 where: short stacking energy: -132.508 Base-Backbone interact. energy: -1.367 local terms energy: -180.320199 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -363.127697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127697 (E_RNA) where: Base-Base interactions energy: -191.137 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.384 local terms energy: -171.606934 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -316.106200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.106200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.106200 (E_RNA) where: Base-Base interactions energy: -150.158 where: short stacking energy: -87.528 Base-Backbone interact. energy: -1.285 local terms energy: -164.662773 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -239.043767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.043767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043767 (E_RNA) where: Base-Base interactions energy: -87.826 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.318 local terms energy: -150.900150 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -14.761 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -268.320301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.320301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.320301 (E_RNA) where: Base-Base interactions energy: -122.013 where: short stacking energy: -77.158 Base-Backbone interact. energy: 0.684 local terms energy: -146.992113 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -193.272201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.272201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.272201 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -58.184 Base-Backbone interact. energy: 0.282 local terms energy: -130.116991 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -184.335238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.335238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.335238 (E_RNA) where: Base-Base interactions energy: -53.153 where: short stacking energy: -53.550 Base-Backbone interact. energy: 0.947 local terms energy: -132.129659 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: 2.903 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -681.189052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.189052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.189052 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -222.548 Base-Backbone interact. energy: -0.218 local terms energy: -249.413753 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -67.477 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: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -577.232386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232386 (E_RNA) where: Base-Base interactions energy: -363.619 where: short stacking energy: -197.880 Base-Backbone interact. energy: -0.316 local terms energy: -213.297968 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -53.529 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -545.052204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.052204 (E_RNA) where: Base-Base interactions energy: -334.577 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.091 local terms energy: -210.384019 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -51.456 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -470.193015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.193015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.193015 (E_RNA) where: Base-Base interactions energy: -283.976 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.721 local terms energy: -185.496068 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -375.998990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.998990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998990 (E_RNA) where: Base-Base interactions energy: -193.673 where: short stacking energy: -110.899 Base-Backbone interact. energy: 4.077 local terms energy: -186.402992 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -339.066123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.066123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.066123 (E_RNA) where: Base-Base interactions energy: -170.200 where: short stacking energy: -113.615 Base-Backbone interact. energy: -0.615 local terms energy: -168.251262 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -282.935493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.935493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.935493 (E_RNA) where: Base-Base interactions energy: -132.344 where: short stacking energy: -79.687 Base-Backbone interact. energy: -1.759 local terms energy: -148.832658 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -226.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.271752 (E_RNA) where: Base-Base interactions energy: -88.656 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.549 local terms energy: -137.066803 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -196.806724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.806724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.806724 (E_RNA) where: Base-Base interactions energy: -71.164 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.837 local terms energy: -124.806394 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -215.445097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.445097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.445097 (E_RNA) where: Base-Base interactions energy: -64.271 where: short stacking energy: -57.512 Base-Backbone interact. energy: -0.528 local terms energy: -150.645621 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: 0.052 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -674.431247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.431247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.431247 (E_RNA) where: Base-Base interactions energy: -422.843 where: short stacking energy: -212.089 Base-Backbone interact. energy: -0.653 local terms energy: -250.935088 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -579.982073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.982073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982073 (E_RNA) where: Base-Base interactions energy: -339.584 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.834 local terms energy: -239.563658 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -58.556 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: 121 Temperature: 1.000000 Total energy: -548.656472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.656472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.656472 (E_RNA) where: Base-Base interactions energy: -325.307 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.598 local terms energy: -222.751814 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -428.950910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.950910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.950910 (E_RNA) where: Base-Base interactions energy: -239.345 where: short stacking energy: -122.477 Base-Backbone interact. energy: -0.494 local terms energy: -189.112274 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -388.244595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.244595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.244595 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -104.843 Base-Backbone interact. energy: -0.893 local terms energy: -182.908051 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -23.430 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -302.866727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.866727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.866727 (E_RNA) where: Base-Base interactions energy: -142.075 where: short stacking energy: -93.885 Base-Backbone interact. energy: -1.015 local terms energy: -159.777596 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -314.104958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.104958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.104958 (E_RNA) where: Base-Base interactions energy: -161.157 where: short stacking energy: -103.773 Base-Backbone interact. energy: 0.215 local terms energy: -153.163102 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -212.535718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.535718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.535718 (E_RNA) where: Base-Base interactions energy: -65.248 where: short stacking energy: -63.253 Base-Backbone interact. energy: 0.701 local terms energy: -147.989168 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -220.488548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.488548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.488548 (E_RNA) where: Base-Base interactions energy: -84.661 where: short stacking energy: -73.716 Base-Backbone interact. energy: 0.133 local terms energy: -135.960671 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -182.180930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.180930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.180930 (E_RNA) where: Base-Base interactions energy: -67.570 where: short stacking energy: -41.780 Base-Backbone interact. energy: -1.149 local terms energy: -113.461388 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: 13.250 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -686.998241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.998241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.998241 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -212.516 Base-Backbone interact. energy: -0.407 local terms energy: -242.715860 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -576.158531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.158531 (E_RNA) where: Base-Base interactions energy: -350.427 where: short stacking energy: -176.114 Base-Backbone interact. energy: 0.471 local terms energy: -226.202908 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -569.468580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.468580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468580 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -199.646 Base-Backbone interact. energy: 0.592 local terms energy: -227.455185 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -429.281751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.281751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.281751 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -138.161 Base-Backbone interact. energy: 0.206 local terms energy: -187.541455 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -29.140 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -352.445613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.445613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.445613 (E_RNA) where: Base-Base interactions energy: -169.156 where: short stacking energy: -103.672 Base-Backbone interact. energy: -1.000 local terms energy: -182.290025 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -13.791 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -357.438710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.438710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438710 (E_RNA) where: Base-Base interactions energy: -187.522 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.520 local terms energy: -169.396901 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -13.238 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -318.937740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.937740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.937740 (E_RNA) where: Base-Base interactions energy: -169.581 where: short stacking energy: -99.703 Base-Backbone interact. energy: -1.982 local terms energy: -147.374345 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -208.937759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.937759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.937759 (E_RNA) where: Base-Base interactions energy: -68.426 where: short stacking energy: -67.826 Base-Backbone interact. energy: 2.425 local terms energy: -142.937302 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -195.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.522122 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -51.033 Base-Backbone interact. energy: 1.556 local terms energy: -141.276796 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: 7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -182.332564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.332564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.332564 (E_RNA) where: Base-Base interactions energy: -61.773 where: short stacking energy: -50.292 Base-Backbone interact. energy: 0.451 local terms energy: -121.009768 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: 0.844 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -675.422003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.422003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.422003 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -217.602 Base-Backbone interact. energy: -0.042 local terms energy: -248.791436 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.331545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.331545 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -201.836 Base-Backbone interact. energy: 0.193 local terms energy: -230.080717 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -550.714744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.714744 (E_RNA) where: Base-Base interactions energy: -339.028 where: short stacking energy: -169.677 Base-Backbone interact. energy: 0.060 local terms energy: -211.747260 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -424.008639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.008639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.008639 (E_RNA) where: Base-Base interactions energy: -248.569 where: short stacking energy: -115.484 Base-Backbone interact. energy: 1.830 local terms energy: -177.269516 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -359.917821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.917821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.917821 (E_RNA) where: Base-Base interactions energy: -180.357 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.255 local terms energy: -179.306175 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -337.329218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.329218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.329218 (E_RNA) where: Base-Base interactions energy: -180.962 where: short stacking energy: -101.407 Base-Backbone interact. energy: -0.694 local terms energy: -155.672788 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -349.064985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.064985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.064985 (E_RNA) where: Base-Base interactions energy: -190.455 where: short stacking energy: -99.009 Base-Backbone interact. energy: 3.596 local terms energy: -162.205757 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -229.844790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.844790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.844790 (E_RNA) where: Base-Base interactions energy: -77.539 where: short stacking energy: -62.212 Base-Backbone interact. energy: -1.679 local terms energy: -150.626254 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -208.521052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.521052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.521052 (E_RNA) where: Base-Base interactions energy: -66.777 where: short stacking energy: -52.012 Base-Backbone interact. energy: 0.222 local terms energy: -141.965581 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -182.840703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.840703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.840703 (E_RNA) where: Base-Base interactions energy: -54.924 where: short stacking energy: -51.321 Base-Backbone interact. energy: -0.575 local terms energy: -127.341656 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: 7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -662.435134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.435134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.435134 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -208.520 Base-Backbone interact. energy: -0.131 local terms energy: -243.321118 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -616.926866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.926866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.926866 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -219.863 Base-Backbone interact. energy: -0.953 local terms energy: -233.854055 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -70.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -582.342612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.342612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342612 (E_RNA) where: Base-Base interactions energy: -356.221 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.788 local terms energy: -225.333650 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -48.831 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -412.612216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.612216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.612216 (E_RNA) where: Base-Base interactions energy: -219.510 where: short stacking energy: -117.881 Base-Backbone interact. energy: 0.053 local terms energy: -193.155278 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -379.176797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.176797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.176797 (E_RNA) where: Base-Base interactions energy: -192.247 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.387 local terms energy: -186.542741 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -333.918962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.918962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.918962 (E_RNA) where: Base-Base interactions energy: -171.028 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.520 local terms energy: -162.370712 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -16.629 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: 124 Temperature: 1.200000 Total energy: -360.956616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956616 (E_RNA) where: Base-Base interactions energy: -213.800 where: short stacking energy: -97.865 Base-Backbone interact. energy: -0.290 local terms energy: -146.866401 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -16.850 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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -206.469723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.469723 (E_RNA) where: Base-Base interactions energy: -53.733 where: short stacking energy: -48.309 Base-Backbone interact. energy: -1.266 local terms energy: -151.470512 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: 3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -197.196920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.196920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.196920 (E_RNA) where: Base-Base interactions energy: -66.075 where: short stacking energy: -62.775 Base-Backbone interact. energy: -0.429 local terms energy: -130.692827 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -180.561802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.561802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.561802 (E_RNA) where: Base-Base interactions energy: -43.853 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.591 local terms energy: -136.117759 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -672.799108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.799108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.799108 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -205.965 Base-Backbone interact. energy: -0.620 local terms energy: -239.587796 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -69.551 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: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -577.019037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019037 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -176.095 Base-Backbone interact. energy: 0.410 local terms energy: -223.258604 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -592.115071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115071 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -206.305 Base-Backbone interact. energy: -0.113 local terms energy: -218.757495 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -426.165634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.165634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.165634 (E_RNA) where: Base-Base interactions energy: -236.058 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.328 local terms energy: -189.779509 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -32.791 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -427.369628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.369628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.369628 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -118.968 Base-Backbone interact. energy: 0.014 local terms energy: -195.228715 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -356.473604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.473604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.473604 (E_RNA) where: Base-Base interactions energy: -201.157 where: short stacking energy: -103.401 Base-Backbone interact. energy: 3.360 local terms energy: -158.676913 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -17.237 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -321.216835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.216835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.216835 (E_RNA) where: Base-Base interactions energy: -169.137 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.937 local terms energy: -151.143261 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -13.049 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -220.230439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.230439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.230439 (E_RNA) where: Base-Base interactions energy: -73.791 where: short stacking energy: -53.608 Base-Backbone interact. energy: -0.678 local terms energy: -145.761614 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: 1.504 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -199.313290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.313290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.313290 (E_RNA) where: Base-Base interactions energy: -72.116 where: short stacking energy: -61.551 Base-Backbone interact. energy: 0.018 local terms energy: -127.214726 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: 6.393 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: 125 Temperature: 1.350000 Total energy: -174.715831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.715831 (E_RNA) where: Base-Base interactions energy: -47.563 where: short stacking energy: -46.799 Base-Backbone interact. energy: -0.716 local terms energy: -126.436963 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -667.399960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.399960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.399960 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -208.285 Base-Backbone interact. energy: 0.981 local terms energy: -248.105650 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -591.395470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395470 (E_RNA) where: Base-Base interactions energy: -341.994 where: short stacking energy: -179.084 Base-Backbone interact. energy: -0.311 local terms energy: -249.091067 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -498.887164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.887164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887164 (E_RNA) where: Base-Base interactions energy: -279.067 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.525 local terms energy: -219.295559 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -50.087 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: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -440.257238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.257238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.257238 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -137.113 Base-Backbone interact. energy: -1.531 local terms energy: -194.335191 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -41.571 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: 126 Temperature: 1.100000 Total energy: -441.977578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.977578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.977578 (E_RNA) where: Base-Base interactions energy: -244.630 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.522 local terms energy: -196.825917 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -41.769 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: 126 Temperature: 1.150000 Total energy: -353.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.067264 (E_RNA) where: Base-Base interactions energy: -192.926 where: short stacking energy: -98.557 Base-Backbone interact. energy: -0.170 local terms energy: -159.971214 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -22.602 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -319.850720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.850720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.850720 (E_RNA) where: Base-Base interactions energy: -170.642 where: short stacking energy: -103.157 Base-Backbone interact. energy: -0.435 local terms energy: -148.774540 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -17.927 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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -205.560759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.560759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.560759 (E_RNA) where: Base-Base interactions energy: -78.152 where: short stacking energy: -58.629 Base-Backbone interact. energy: 1.885 local terms energy: -129.293187 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: 1.364 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -197.291179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.291179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.291179 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -47.229 Base-Backbone interact. energy: -0.246 local terms energy: -134.456174 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -180.275819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.275819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.275819 (E_RNA) where: Base-Base interactions energy: -56.922 where: short stacking energy: -45.495 Base-Backbone interact. energy: 0.043 local terms energy: -123.396391 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: 5.618 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -670.581919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.581919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.581919 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -208.557 Base-Backbone interact. energy: -0.957 local terms energy: -239.518316 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -568.771883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771883 (E_RNA) where: Base-Base interactions energy: -346.536 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.043 local terms energy: -222.192789 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -60.329 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -533.070054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.070054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.070054 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.481 local terms energy: -206.983985 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -29.611 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -464.359112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.359112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.359112 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -137.342 Base-Backbone interact. energy: 2.046 local terms energy: -208.903692 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -408.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.331654 (E_RNA) where: Base-Base interactions energy: -238.837 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.411 local terms energy: -169.083922 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -373.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.371000 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -102.939 Base-Backbone interact. energy: 1.288 local terms energy: -173.922180 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -315.007015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.007015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.007015 (E_RNA) where: Base-Base interactions energy: -167.622 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.623 local terms energy: -146.762115 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -231.834392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.834392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.834392 (E_RNA) where: Base-Base interactions energy: -93.536 where: short stacking energy: -69.017 Base-Backbone interact. energy: 1.150 local terms energy: -139.448616 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -4.053 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -212.889709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.889709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.889709 (E_RNA) where: Base-Base interactions energy: -77.407 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.474 local terms energy: -135.008950 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -166.407143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.407143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.407143 (E_RNA) where: Base-Base interactions energy: -47.634 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.711 local terms energy: -118.062410 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: 9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -673.381525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.381525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.381525 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -207.936 Base-Backbone interact. energy: 0.117 local terms energy: -251.072026 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -68.548 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -586.166285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166285 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -190.967 Base-Backbone interact. energy: -0.126 local terms energy: -236.158670 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -54.165 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -506.338940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338940 (E_RNA) where: Base-Base interactions energy: -317.679 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.569 local terms energy: -188.091229 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -478.518495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.518495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.518495 (E_RNA) where: Base-Base interactions energy: -267.076 where: short stacking energy: -149.888 Base-Backbone interact. energy: 0.558 local terms energy: -212.000580 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -413.970556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.970556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.970556 (E_RNA) where: Base-Base interactions energy: -227.860 where: short stacking energy: -116.283 Base-Backbone interact. energy: 2.477 local terms energy: -188.587384 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -372.992827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.992827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.992827 (E_RNA) where: Base-Base interactions energy: -223.051 where: short stacking energy: -112.836 Base-Backbone interact. energy: -1.085 local terms energy: -148.856108 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -317.639358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.639358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.639358 (E_RNA) where: Base-Base interactions energy: -156.549 where: short stacking energy: -95.053 Base-Backbone interact. energy: 0.636 local terms energy: -161.725903 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -17.378 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: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -218.484167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.484167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.484167 (E_RNA) where: Base-Base interactions energy: -84.969 where: short stacking energy: -54.564 Base-Backbone interact. energy: -1.160 local terms energy: -132.355986 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: 8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -191.949256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.949256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.949256 (E_RNA) where: Base-Base interactions energy: -59.723 where: short stacking energy: -43.302 Base-Backbone interact. energy: -1.384 local terms energy: -130.841745 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: 10.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -183.698512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.698512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.698512 (E_RNA) where: Base-Base interactions energy: -64.506 where: short stacking energy: -54.202 Base-Backbone interact. energy: 0.342 local terms energy: -119.534332 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -16.226 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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -668.379028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.379028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.379028 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -203.822 Base-Backbone interact. energy: -0.129 local terms energy: -244.088044 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -556.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.814019 (E_RNA) where: Base-Base interactions energy: -337.925 where: short stacking energy: -194.976 Base-Backbone interact. energy: -0.191 local terms energy: -218.697384 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -510.922784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.922784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.922784 (E_RNA) where: Base-Base interactions energy: -295.823 where: short stacking energy: -163.952 Base-Backbone interact. energy: 0.697 local terms energy: -215.797505 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -485.186101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.186101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186101 (E_RNA) where: Base-Base interactions energy: -277.072 where: short stacking energy: -142.218 Base-Backbone interact. energy: 0.168 local terms energy: -208.282451 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -44.460 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -398.247563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.247563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.247563 (E_RNA) where: Base-Base interactions energy: -225.908 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.631 local terms energy: -171.708510 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -350.051007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.051007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.051007 (E_RNA) where: Base-Base interactions energy: -181.815 where: short stacking energy: -101.431 Base-Backbone interact. energy: 0.755 local terms energy: -168.991644 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -16.767 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -259.917593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.917593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.917593 (E_RNA) where: Base-Base interactions energy: -114.364 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.649 local terms energy: -144.904338 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -225.350918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.350918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.350918 (E_RNA) where: Base-Base interactions energy: -80.421 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.470 local terms energy: -144.460046 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -218.276877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.276877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.276877 (E_RNA) where: Base-Base interactions energy: -75.166 where: short stacking energy: -57.401 Base-Backbone interact. energy: -0.305 local terms energy: -142.806315 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -204.948331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.948331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.948331 (E_RNA) where: Base-Base interactions energy: -61.476 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.224 local terms energy: -143.248348 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: 4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -683.805332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.805332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.805332 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -216.739 Base-Backbone interact. energy: -0.534 local terms energy: -248.167077 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -72.819 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -572.125424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125424 (E_RNA) where: Base-Base interactions energy: -339.039 where: short stacking energy: -183.974 Base-Backbone interact. energy: 0.019 local terms energy: -233.105225 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -550.139982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.139982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139982 (E_RNA) where: Base-Base interactions energy: -331.558 where: short stacking energy: -189.105 Base-Backbone interact. energy: -0.427 local terms energy: -218.155633 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -498.966287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.966287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.966287 (E_RNA) where: Base-Base interactions energy: -301.603 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.337 local terms energy: -197.026498 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -415.252125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.252125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.252125 (E_RNA) where: Base-Base interactions energy: -214.167 where: short stacking energy: -109.309 Base-Backbone interact. energy: 0.327 local terms energy: -201.412248 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -399.356381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.356381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.356381 (E_RNA) where: Base-Base interactions energy: -219.547 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.998 local terms energy: -178.811176 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -269.105183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.105183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.105183 (E_RNA) where: Base-Base interactions energy: -123.936 where: short stacking energy: -61.927 Base-Backbone interact. energy: -1.056 local terms energy: -144.113261 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -204.101372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.101372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.101372 (E_RNA) where: Base-Base interactions energy: -54.304 where: short stacking energy: -50.611 Base-Backbone interact. energy: -1.201 local terms energy: -148.595736 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -33.023 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: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -204.888832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.888832 (E_RNA) where: Base-Base interactions energy: -61.633 where: short stacking energy: -56.899 Base-Backbone interact. energy: -1.012 local terms energy: -142.243851 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -201.493225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.493225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.493225 (E_RNA) where: Base-Base interactions energy: -57.432 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.843 local terms energy: -143.217880 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: 4.773 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -668.799294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.799294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.799294 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -208.206 Base-Backbone interact. energy: -0.359 local terms energy: -243.578819 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -567.914460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914460 (E_RNA) where: Base-Base interactions energy: -338.772 where: short stacking energy: -181.478 Base-Backbone interact. energy: -0.381 local terms energy: -228.761886 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -27.573 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -549.088725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.088725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088725 (E_RNA) where: Base-Base interactions energy: -318.756 where: short stacking energy: -167.683 Base-Backbone interact. energy: 0.704 local terms energy: -231.036122 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -62.211 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -487.572813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572813 (E_RNA) where: Base-Base interactions energy: -299.740 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.755 local terms energy: -187.078129 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -441.136560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.136560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.136560 (E_RNA) where: Base-Base interactions energy: -253.742 where: short stacking energy: -134.655 Base-Backbone interact. energy: 1.424 local terms energy: -188.819160 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -41.178 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -409.757268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.757268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.757268 (E_RNA) where: Base-Base interactions energy: -216.527 where: short stacking energy: -115.203 Base-Backbone interact. energy: -1.149 local terms energy: -192.081269 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -277.624811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.624811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.624811 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -81.977 Base-Backbone interact. energy: -1.117 local terms energy: -149.155782 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -213.760873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.760873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.760873 (E_RNA) where: Base-Base interactions energy: -57.998 where: short stacking energy: -45.721 Base-Backbone interact. energy: 0.486 local terms energy: -156.249261 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -198.321822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.321822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.321822 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -45.897 Base-Backbone interact. energy: 1.028 local terms energy: -134.933139 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -5.237 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: 131 Temperature: 1.350000 Total energy: -177.064319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.064319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.064319 (E_RNA) where: Base-Base interactions energy: -46.847 where: short stacking energy: -43.552 Base-Backbone interact. energy: -1.036 local terms energy: -129.181099 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -651.530379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.530379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.530379 (E_RNA) where: Base-Base interactions energy: -409.236 where: short stacking energy: -188.405 Base-Backbone interact. energy: 0.977 local terms energy: -243.271338 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -40.272 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -563.295566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.295566 (E_RNA) where: Base-Base interactions energy: -338.380 where: short stacking energy: -188.715 Base-Backbone interact. energy: -0.244 local terms energy: -224.670739 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -558.668845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.668845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668845 (E_RNA) where: Base-Base interactions energy: -333.647 where: short stacking energy: -187.310 Base-Backbone interact. energy: -0.390 local terms energy: -224.631918 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -457.360281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.360281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.360281 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -143.161 Base-Backbone interact. energy: 0.777 local terms energy: -204.280953 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -29.912 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -433.659871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.659871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.659871 (E_RNA) where: Base-Base interactions energy: -255.840 where: short stacking energy: -118.523 Base-Backbone interact. energy: -0.440 local terms energy: -177.379224 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -368.792912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.792912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.792912 (E_RNA) where: Base-Base interactions energy: -220.012 where: short stacking energy: -90.701 Base-Backbone interact. energy: -1.738 local terms energy: -147.042195 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -6.817 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -239.250949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.250949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.250949 (E_RNA) where: Base-Base interactions energy: -89.893 where: short stacking energy: -85.346 Base-Backbone interact. energy: 0.649 local terms energy: -150.006846 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -5.544 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -244.622713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.622713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.622713 (E_RNA) where: Base-Base interactions energy: -106.076 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.735 local terms energy: -137.812388 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -9.284 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -188.435202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.435202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.435202 (E_RNA) where: Base-Base interactions energy: -58.827 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.393 local terms energy: -129.215483 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.116 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -183.074797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.074797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.074797 (E_RNA) where: Base-Base interactions energy: -68.657 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.228 local terms energy: -114.189606 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -7.843 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -671.772616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.772616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.772616 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -214.666 Base-Backbone interact. energy: -0.671 local terms energy: -243.552536 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -70.463 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -573.440764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440764 (E_RNA) where: Base-Base interactions energy: -345.783 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.731 local terms energy: -226.926394 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -33.354 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: 133 Temperature: 1.000000 Total energy: -556.312671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.312671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312671 (E_RNA) where: Base-Base interactions energy: -326.934 where: short stacking energy: -172.658 Base-Backbone interact. energy: 0.102 local terms energy: -229.480407 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -465.808091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.808091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.808091 (E_RNA) where: Base-Base interactions energy: -274.639 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.635 local terms energy: -190.534557 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -28.313 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -415.065400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.065400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.065400 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -110.804 Base-Backbone interact. energy: -1.027 local terms energy: -187.862347 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -346.962781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.962781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.962781 (E_RNA) where: Base-Base interactions energy: -181.822 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.582 local terms energy: -164.558242 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -21.909 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -234.451696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.451696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.451696 (E_RNA) where: Base-Base interactions energy: -75.899 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.376 local terms energy: -158.176756 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -11.637 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -267.547631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.547631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.547631 (E_RNA) where: Base-Base interactions energy: -144.368 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.920 local terms energy: -122.259670 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: 9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -185.590399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.590399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.590399 (E_RNA) where: Base-Base interactions energy: -50.117 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.355 local terms energy: -135.118438 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: 4.886 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -188.339215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.339215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.339215 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -48.248 Base-Backbone interact. energy: -1.574 local terms energy: -134.191363 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: 3.391 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -682.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.364533 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -211.891 Base-Backbone interact. energy: -0.232 local terms energy: -249.066969 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -566.014501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.014501 (E_RNA) where: Base-Base interactions energy: -341.349 where: short stacking energy: -175.807 Base-Backbone interact. energy: -0.476 local terms energy: -224.190177 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -537.748437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.748437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748437 (E_RNA) where: Base-Base interactions energy: -324.506 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.400 local terms energy: -212.842745 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -466.143004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.143004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.143004 (E_RNA) where: Base-Base interactions energy: -287.116 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.236 local terms energy: -178.791589 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -397.989311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.989311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.989311 (E_RNA) where: Base-Base interactions energy: -203.360 where: short stacking energy: -97.197 Base-Backbone interact. energy: -2.513 local terms energy: -192.116758 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -21.669 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: 134 Temperature: 1.150000 Total energy: -373.988076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.988076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.988076 (E_RNA) where: Base-Base interactions energy: -204.283 where: short stacking energy: -107.373 Base-Backbone interact. energy: 0.921 local terms energy: -170.625318 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -17.102 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -263.732160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.732160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.732160 (E_RNA) where: Base-Base interactions energy: -110.080 where: short stacking energy: -81.747 Base-Backbone interact. energy: 0.570 local terms energy: -154.222407 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -206.707755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.707755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.707755 (E_RNA) where: Base-Base interactions energy: -71.240 where: short stacking energy: -70.936 Base-Backbone interact. energy: -0.000 local terms energy: -135.467139 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -8.435 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: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -194.627074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.627074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.627074 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -48.065 Base-Backbone interact. energy: -1.068 local terms energy: -132.418056 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: 7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -170.885114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.885114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.885114 (E_RNA) where: Base-Base interactions energy: -44.314 where: short stacking energy: -34.445 Base-Backbone interact. energy: -0.892 local terms energy: -125.678771 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: 3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -672.693811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.693811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.693811 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -209.805 Base-Backbone interact. energy: -0.494 local terms energy: -241.579651 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -570.919920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919920 (E_RNA) where: Base-Base interactions energy: -353.294 where: short stacking energy: -179.682 Base-Backbone interact. energy: -0.443 local terms energy: -217.182541 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -510.809082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.809082 (E_RNA) where: Base-Base interactions energy: -300.367 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.276 local terms energy: -210.166162 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -494.789119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.789119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.789119 (E_RNA) where: Base-Base interactions energy: -290.516 where: short stacking energy: -144.858 Base-Backbone interact. energy: 0.977 local terms energy: -205.249587 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -423.073380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.073380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.073380 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -120.416 Base-Backbone interact. energy: -1.155 local terms energy: -171.094354 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -366.557279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.557279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.557279 (E_RNA) where: Base-Base interactions energy: -197.340 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.737 local terms energy: -168.480784 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -30.275 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -270.448361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.448361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.448361 (E_RNA) where: Base-Base interactions energy: -140.617 where: short stacking energy: -69.342 Base-Backbone interact. energy: 0.848 local terms energy: -130.679883 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: 9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -209.192803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.192803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.192803 (E_RNA) where: Base-Base interactions energy: -70.711 where: short stacking energy: -68.967 Base-Backbone interact. energy: -1.151 local terms energy: -137.330704 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -225.956202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.956202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.956202 (E_RNA) where: Base-Base interactions energy: -74.004 where: short stacking energy: -62.129 Base-Backbone interact. energy: 2.664 local terms energy: -154.616663 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -8.490 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: 135 Temperature: 1.350000 Total energy: -172.575341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.575341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.575341 (E_RNA) where: Base-Base interactions energy: -48.967 where: short stacking energy: -35.764 Base-Backbone interact. energy: 0.250 local terms energy: -123.858125 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -674.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.477520 (E_RNA) where: Base-Base interactions energy: -439.273 where: short stacking energy: -206.458 Base-Backbone interact. energy: -0.717 local terms energy: -234.487328 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -579.006607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006607 (E_RNA) where: Base-Base interactions energy: -341.371 where: short stacking energy: -180.713 Base-Backbone interact. energy: -0.314 local terms energy: -237.320703 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -515.293190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.293190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.293190 (E_RNA) where: Base-Base interactions energy: -305.525 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.153 local terms energy: -209.615777 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -489.660379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660379 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -147.384 Base-Backbone interact. energy: -1.244 local terms energy: -194.540123 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -443.273274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.273274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.273274 (E_RNA) where: Base-Base interactions energy: -251.434 where: short stacking energy: -136.042 Base-Backbone interact. energy: -1.421 local terms energy: -190.418633 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -336.654223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.654223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.654223 (E_RNA) where: Base-Base interactions energy: -184.786 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.550 local terms energy: -151.318774 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -11.937 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -252.410906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.410906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.410906 (E_RNA) where: Base-Base interactions energy: -103.585 where: short stacking energy: -75.849 Base-Backbone interact. energy: 2.488 local terms energy: -151.313836 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -212.776294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.776294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.776294 (E_RNA) where: Base-Base interactions energy: -76.496 where: short stacking energy: -61.721 Base-Backbone interact. energy: 0.146 local terms energy: -136.426405 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: 9.515 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -199.071895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.071895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.071895 (E_RNA) where: Base-Base interactions energy: -71.618 where: short stacking energy: -66.380 Base-Backbone interact. energy: 0.199 local terms energy: -127.653278 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -174.187555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.187555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.187555 (E_RNA) where: Base-Base interactions energy: -45.626 where: short stacking energy: -42.856 Base-Backbone interact. energy: 0.136 local terms energy: -128.697367 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: 7.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -685.446884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.446884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.446884 (E_RNA) where: Base-Base interactions energy: -435.534 where: short stacking energy: -222.354 Base-Backbone interact. energy: -0.196 local terms energy: -249.716140 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -566.131281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.131281 (E_RNA) where: Base-Base interactions energy: -339.854 where: short stacking energy: -177.271 Base-Backbone interact. energy: -0.141 local terms energy: -226.136458 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -55.932 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: 137 Temperature: 1.000000 Total energy: -553.081871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081871 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -188.055 Base-Backbone interact. energy: -0.117 local terms energy: -223.589871 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -510.776931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.776931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776931 (E_RNA) where: Base-Base interactions energy: -332.071 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.523 local terms energy: -178.183220 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -43.914 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: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -435.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.884869 (E_RNA) where: Base-Base interactions energy: -247.145 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.242 local terms energy: -188.497664 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -375.874131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.874131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.874131 (E_RNA) where: Base-Base interactions energy: -208.344 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.417 local terms energy: -167.112872 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -264.420450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.420450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.420450 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.797 local terms energy: -147.405233 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -23.227 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: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -199.807287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.807287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.807287 (E_RNA) where: Base-Base interactions energy: -75.420 where: short stacking energy: -60.868 Base-Backbone interact. energy: 3.687 local terms energy: -128.074497 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: 3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -200.444358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.444358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.444358 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -59.637 Base-Backbone interact. energy: -1.822 local terms energy: -132.779023 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: 10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -190.468101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.468101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.468101 (E_RNA) where: Base-Base interactions energy: -61.966 where: short stacking energy: -59.403 Base-Backbone interact. energy: 0.570 local terms energy: -129.072262 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -680.871538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.871538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.871538 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -202.727 Base-Backbone interact. energy: -0.050 local terms energy: -249.820663 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -70.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -575.447960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.447960 (E_RNA) where: Base-Base interactions energy: -342.803 where: short stacking energy: -190.990 Base-Backbone interact. energy: -0.518 local terms energy: -232.126759 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -59.466 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: 138 Temperature: 1.000000 Total energy: -560.501288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501288 (E_RNA) where: Base-Base interactions energy: -339.377 where: short stacking energy: -186.772 Base-Backbone interact. energy: -0.121 local terms energy: -221.003436 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -505.748055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.748055 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -154.812 Base-Backbone interact. energy: -2.590 local terms energy: -193.664179 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -37.612 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: 138 Temperature: 1.100000 Total energy: -437.282118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.282118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.282118 (E_RNA) where: Base-Base interactions energy: -252.050 where: short stacking energy: -133.673 Base-Backbone interact. energy: 1.077 local terms energy: -186.308882 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -353.423865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.423865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.423865 (E_RNA) where: Base-Base interactions energy: -188.901 where: short stacking energy: -111.592 Base-Backbone interact. energy: 0.932 local terms energy: -165.455782 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -232.581245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.581245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.581245 (E_RNA) where: Base-Base interactions energy: -88.101 where: short stacking energy: -67.591 Base-Backbone interact. energy: 3.046 local terms energy: -147.525935 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -212.496280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.496280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.496280 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -70.696 Base-Backbone interact. energy: 0.929 local terms energy: -140.457590 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -191.950317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.950317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.950317 (E_RNA) where: Base-Base interactions energy: -50.813 where: short stacking energy: -50.770 Base-Backbone interact. energy: -1.118 local terms energy: -140.019598 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -178.879937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.879937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.879937 (E_RNA) where: Base-Base interactions energy: -65.950 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.631 local terms energy: -112.298445 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -664.724296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.724296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.724296 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -203.147 Base-Backbone interact. energy: -1.102 local terms energy: -245.645554 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -582.804268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804268 (E_RNA) where: Base-Base interactions energy: -344.835 where: short stacking energy: -177.592 Base-Backbone interact. energy: -0.624 local terms energy: -237.344668 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -57.543 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -546.093218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.093218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.093218 (E_RNA) where: Base-Base interactions energy: -323.282 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.767 local terms energy: -222.043777 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -489.471248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.471248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471248 (E_RNA) where: Base-Base interactions energy: -302.309 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.398 local terms energy: -186.764784 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -42.404 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -496.289744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.289744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.289744 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -153.755 Base-Backbone interact. energy: -1.317 local terms energy: -187.823662 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -338.022060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.022060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.022060 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.486 local terms energy: -159.167926 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -223.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.626200 (E_RNA) where: Base-Base interactions energy: -60.650 where: short stacking energy: -54.567 Base-Backbone interact. energy: -0.615 local terms energy: -162.360967 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -211.572696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.572696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.572696 (E_RNA) where: Base-Base interactions energy: -96.163 where: short stacking energy: -78.180 Base-Backbone interact. energy: -1.214 local terms energy: -114.195807 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: 2.484 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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -189.657490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.657490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.657490 (E_RNA) where: Base-Base interactions energy: -58.710 where: short stacking energy: -44.226 Base-Backbone interact. energy: 0.345 local terms energy: -131.293195 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: 6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -169.288343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.288343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.288343 (E_RNA) where: Base-Base interactions energy: -48.405 where: short stacking energy: -39.241 Base-Backbone interact. energy: -1.309 local terms energy: -119.574937 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: 8.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -675.967149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.967149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.967149 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -214.131 Base-Backbone interact. energy: -0.413 local terms energy: -236.558905 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -70.933 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.391134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391134 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -197.760 Base-Backbone interact. energy: -0.674 local terms energy: -229.420590 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -559.540137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540137 (E_RNA) where: Base-Base interactions energy: -343.111 where: short stacking energy: -178.383 Base-Backbone interact. energy: -0.135 local terms energy: -216.294128 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -452.066683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.066683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.066683 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.516 local terms energy: -196.365444 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -503.676817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.676817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.676817 (E_RNA) where: Base-Base interactions energy: -294.335 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.397 local terms energy: -208.944104 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -359.527405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.527405 (E_RNA) where: Base-Base interactions energy: -189.275 where: short stacking energy: -113.186 Base-Backbone interact. energy: -2.671 local terms energy: -167.580807 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -247.830100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.830100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.830100 (E_RNA) where: Base-Base interactions energy: -89.614 where: short stacking energy: -74.132 Base-Backbone interact. energy: -0.598 local terms energy: -157.617852 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -11.904 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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -206.559068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.559068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.559068 (E_RNA) where: Base-Base interactions energy: -76.878 where: short stacking energy: -55.403 Base-Backbone interact. energy: 1.466 local terms energy: -131.147112 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: 4.620 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -209.374295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.374295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.374295 (E_RNA) where: Base-Base interactions energy: -67.933 where: short stacking energy: -55.590 Base-Backbone interact. energy: 0.150 local terms energy: -141.591255 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -200.037614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.037614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.037614 (E_RNA) where: Base-Base interactions energy: -75.048 where: short stacking energy: -74.790 Base-Backbone interact. energy: -1.147 local terms energy: -123.843127 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -682.611002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.611002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.611002 (E_RNA) where: Base-Base interactions energy: -436.172 where: short stacking energy: -226.244 Base-Backbone interact. energy: -0.579 local terms energy: -245.860348 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -68.300 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -552.601654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.601654 (E_RNA) where: Base-Base interactions energy: -337.048 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.708 local terms energy: -214.845922 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -45.027 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -550.973570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.973570 (E_RNA) where: Base-Base interactions energy: -332.118 where: short stacking energy: -177.336 Base-Backbone interact. energy: -0.389 local terms energy: -218.466098 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -49.752 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -462.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.844371 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.457 local terms energy: -201.675720 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -472.722126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.722126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.722126 (E_RNA) where: Base-Base interactions energy: -289.992 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.397 local terms energy: -182.332465 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -33.650 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -361.581499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.581499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.581499 (E_RNA) where: Base-Base interactions energy: -201.115 where: short stacking energy: -119.076 Base-Backbone interact. energy: 2.386 local terms energy: -162.852334 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -241.029994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.029994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.029994 (E_RNA) where: Base-Base interactions energy: -94.846 where: short stacking energy: -52.729 Base-Backbone interact. energy: -2.388 local terms energy: -143.796618 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: 5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -213.104994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.104994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.104994 (E_RNA) where: Base-Base interactions energy: -57.991 where: short stacking energy: -51.535 Base-Backbone interact. energy: -0.181 local terms energy: -154.933063 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -203.364239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.364239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.364239 (E_RNA) where: Base-Base interactions energy: -67.123 where: short stacking energy: -45.144 Base-Backbone interact. energy: 0.007 local terms energy: -136.247558 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: 7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -190.437855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.437855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.437855 (E_RNA) where: Base-Base interactions energy: -60.782 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.737 local terms energy: -128.919297 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -678.657236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.657236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.657236 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -222.799 Base-Backbone interact. energy: -0.780 local terms energy: -240.624972 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -555.413989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413989 (E_RNA) where: Base-Base interactions energy: -329.358 where: short stacking energy: -156.933 Base-Backbone interact. energy: -1.868 local terms energy: -224.187748 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -557.738192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738192 (E_RNA) where: Base-Base interactions energy: -341.155 where: short stacking energy: -187.609 Base-Backbone interact. energy: -0.172 local terms energy: -216.411076 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -464.053362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.053362 (E_RNA) where: Base-Base interactions energy: -271.790 where: short stacking energy: -126.931 Base-Backbone interact. energy: -1.145 local terms energy: -191.118179 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -441.657504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.657504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.657504 (E_RNA) where: Base-Base interactions energy: -257.953 where: short stacking energy: -125.918 Base-Backbone interact. energy: -0.430 local terms energy: -183.273944 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -364.476615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.476615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.476615 (E_RNA) where: Base-Base interactions energy: -177.741 where: short stacking energy: -102.896 Base-Backbone interact. energy: 0.341 local terms energy: -187.076519 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -229.922708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.922708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.922708 (E_RNA) where: Base-Base interactions energy: -79.478 where: short stacking energy: -76.071 Base-Backbone interact. energy: -0.402 local terms energy: -150.042564 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -9.843 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -206.998820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.998820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.998820 (E_RNA) where: Base-Base interactions energy: -71.367 where: short stacking energy: -49.352 Base-Backbone interact. energy: -0.568 local terms energy: -135.063616 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -186.356456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.356456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.356456 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -58.420 Base-Backbone interact. energy: 2.671 local terms energy: -128.747244 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -6.350 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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -188.242804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.242804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.242804 (E_RNA) where: Base-Base interactions energy: -76.339 where: short stacking energy: -49.633 Base-Backbone interact. energy: -0.711 local terms energy: -111.192484 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: 11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -683.490837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.490837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.490837 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -222.439 Base-Backbone interact. energy: -0.980 local terms energy: -246.064531 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -563.569431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569431 (E_RNA) where: Base-Base interactions energy: -331.548 where: short stacking energy: -177.103 Base-Backbone interact. energy: -1.420 local terms energy: -230.601235 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -542.835639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.835639 (E_RNA) where: Base-Base interactions energy: -320.263 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.064 local terms energy: -222.508593 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -465.559326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.559326 (E_RNA) where: Base-Base interactions energy: -265.700 where: short stacking energy: -145.554 Base-Backbone interact. energy: 0.818 local terms energy: -200.677600 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -412.409039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.409039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.409039 (E_RNA) where: Base-Base interactions energy: -244.753 where: short stacking energy: -124.703 Base-Backbone interact. energy: 0.311 local terms energy: -167.966997 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -352.814161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.814161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.814161 (E_RNA) where: Base-Base interactions energy: -187.323 where: short stacking energy: -102.963 Base-Backbone interact. energy: -1.365 local terms energy: -164.126368 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -22.224 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -243.232766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.232766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.232766 (E_RNA) where: Base-Base interactions energy: -88.666 where: short stacking energy: -58.891 Base-Backbone interact. energy: -0.796 local terms energy: -153.770829 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -12.535 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: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -216.240027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.240027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.240027 (E_RNA) where: Base-Base interactions energy: -66.792 where: short stacking energy: -60.771 Base-Backbone interact. energy: -1.584 local terms energy: -147.863929 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -7.210 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -202.846836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.846836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.846836 (E_RNA) where: Base-Base interactions energy: -70.266 where: short stacking energy: -62.555 Base-Backbone interact. energy: -0.730 local terms energy: -131.850904 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -205.855436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.855436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.855436 (E_RNA) where: Base-Base interactions energy: -75.133 where: short stacking energy: -43.545 Base-Backbone interact. energy: -1.559 local terms energy: -129.163192 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: 3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -687.129438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.129438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.129438 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -208.579 Base-Backbone interact. energy: -0.366 local terms energy: -255.653261 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -574.554538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.554538 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -186.397 Base-Backbone interact. energy: -0.328 local terms energy: -224.137148 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -524.905157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905157 (E_RNA) where: Base-Base interactions energy: -313.376 where: short stacking energy: -163.395 Base-Backbone interact. energy: 0.363 local terms energy: -211.891951 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -43.881 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: 144 Temperature: 1.050000 Total energy: -464.133680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.133680 (E_RNA) where: Base-Base interactions energy: -275.787 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.458 local terms energy: -187.889294 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -360.514318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.514318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.514318 (E_RNA) where: Base-Base interactions energy: -209.205 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.527 local terms energy: -150.781614 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -353.473669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.473669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.473669 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -110.863 Base-Backbone interact. energy: -1.135 local terms energy: -149.275546 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -225.913511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.913511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.913511 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -57.955 Base-Backbone interact. energy: 1.126 local terms energy: -142.533663 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: 6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -212.346247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.346247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.346247 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -51.557 Base-Backbone interact. energy: 2.402 local terms energy: -159.500408 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -7.713 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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -230.367722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.367722 (E_RNA) where: Base-Base interactions energy: -92.057 where: short stacking energy: -68.820 Base-Backbone interact. energy: 7.066 local terms energy: -145.376365 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -7.092 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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -195.329502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.329502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.329502 (E_RNA) where: Base-Base interactions energy: -64.051 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.211 local terms energy: -131.067978 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -681.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.832329 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -209.099 Base-Backbone interact. energy: -0.140 local terms energy: -258.449962 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -562.267585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267585 (E_RNA) where: Base-Base interactions energy: -339.074 where: short stacking energy: -188.114 Base-Backbone interact. energy: -0.359 local terms energy: -222.835343 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -524.680301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.680301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680301 (E_RNA) where: Base-Base interactions energy: -307.124 where: short stacking energy: -157.964 Base-Backbone interact. energy: -1.473 local terms energy: -216.082805 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -45.840 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -474.865044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.865044 (E_RNA) where: Base-Base interactions energy: -285.886 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.343 local terms energy: -188.635861 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -394.800362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.800362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.800362 (E_RNA) where: Base-Base interactions energy: -207.749 where: short stacking energy: -124.913 Base-Backbone interact. energy: -0.792 local terms energy: -186.259691 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -29.352 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -359.394203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.394203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.394203 (E_RNA) where: Base-Base interactions energy: -187.926 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.274 local terms energy: -171.194227 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -225.064926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.064926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.064926 (E_RNA) where: Base-Base interactions energy: -89.472 where: short stacking energy: -54.540 Base-Backbone interact. energy: -0.392 local terms energy: -135.200011 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -204.979893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.979893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.979893 (E_RNA) where: Base-Base interactions energy: -74.253 where: short stacking energy: -34.628 Base-Backbone interact. energy: -0.893 local terms energy: -129.833568 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -1.029 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -205.155445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.155445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.155445 (E_RNA) where: Base-Base interactions energy: -67.711 where: short stacking energy: -63.606 Base-Backbone interact. energy: 1.075 local terms energy: -138.519185 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -177.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.817518 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -38.998 Base-Backbone interact. energy: 0.840 local terms energy: -133.545366 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -680.179189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.179189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.179189 (E_RNA) where: Base-Base interactions energy: -448.123 where: short stacking energy: -216.583 Base-Backbone interact. energy: -0.105 local terms energy: -231.950900 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -39.345 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: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -560.483867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.483867 (E_RNA) where: Base-Base interactions energy: -340.111 where: short stacking energy: -190.519 Base-Backbone interact. energy: 0.013 local terms energy: -220.385697 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -64.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -545.570817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.570817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.570817 (E_RNA) where: Base-Base interactions energy: -324.852 where: short stacking energy: -166.142 Base-Backbone interact. energy: -2.544 local terms energy: -218.175302 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -523.829532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.829532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.829532 (E_RNA) where: Base-Base interactions energy: -315.641 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.474 local terms energy: -207.714928 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -392.431233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.431233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.431233 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -112.303 Base-Backbone interact. energy: 1.522 local terms energy: -178.248192 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -374.474696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.474696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.474696 (E_RNA) where: Base-Base interactions energy: -200.612 where: short stacking energy: -101.108 Base-Backbone interact. energy: -1.283 local terms energy: -172.579980 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -225.140420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.140420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.140420 (E_RNA) where: Base-Base interactions energy: -71.014 where: short stacking energy: -55.638 Base-Backbone interact. energy: -1.554 local terms energy: -152.572400 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -220.788892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.788892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.788892 (E_RNA) where: Base-Base interactions energy: -87.543 where: short stacking energy: -85.081 Base-Backbone interact. energy: 3.874 local terms energy: -137.119135 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -202.355322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.355322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.355322 (E_RNA) where: Base-Base interactions energy: -69.762 where: short stacking energy: -69.762 Base-Backbone interact. energy: 0.101 local terms energy: -132.694317 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -223.123467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.123467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.123467 (E_RNA) where: Base-Base interactions energy: -92.327 where: short stacking energy: -64.714 Base-Backbone interact. energy: 1.267 local terms energy: -132.063778 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: 0.005 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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -679.385904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.385904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.385904 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -209.414 Base-Backbone interact. energy: -0.023 local terms energy: -259.833450 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -588.275504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275504 (E_RNA) where: Base-Base interactions energy: -369.469 where: short stacking energy: -186.992 Base-Backbone interact. energy: -0.205 local terms energy: -218.602039 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -33.326 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -538.999158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.999158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.999158 (E_RNA) where: Base-Base interactions energy: -320.720 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.792 local terms energy: -217.487821 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -35.138 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -415.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.095751 (E_RNA) where: Base-Base interactions energy: -241.593 where: short stacking energy: -127.488 Base-Backbone interact. energy: -1.703 local terms energy: -171.799994 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -25.763 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -479.144554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.144554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.144554 (E_RNA) where: Base-Base interactions energy: -278.557 where: short stacking energy: -142.729 Base-Backbone interact. energy: -1.109 local terms energy: -199.478232 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -363.555042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.555042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.555042 (E_RNA) where: Base-Base interactions energy: -186.370 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.830 local terms energy: -176.355538 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -230.381649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.381649 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -60.505 Base-Backbone interact. energy: 1.591 local terms energy: -155.443945 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -222.603999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.603999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.603999 (E_RNA) where: Base-Base interactions energy: -85.418 where: short stacking energy: -69.058 Base-Backbone interact. energy: -1.312 local terms energy: -135.873695 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -11.247 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: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -193.719171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.719171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.719171 (E_RNA) where: Base-Base interactions energy: -60.074 where: short stacking energy: -56.170 Base-Backbone interact. energy: -0.961 local terms energy: -132.684285 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -190.782383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.782383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.782383 (E_RNA) where: Base-Base interactions energy: -55.965 where: short stacking energy: -47.676 Base-Backbone interact. energy: 1.593 local terms energy: -136.410511 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -680.460083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.460083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.460083 (E_RNA) where: Base-Base interactions energy: -419.941 where: short stacking energy: -205.046 Base-Backbone interact. energy: -0.274 local terms energy: -260.244526 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -71.707 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -550.217325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.217325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.217325 (E_RNA) where: Base-Base interactions energy: -331.641 where: short stacking energy: -176.550 Base-Backbone interact. energy: -0.230 local terms energy: -218.346009 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -58.853 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -537.184772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.184772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.184772 (E_RNA) where: Base-Base interactions energy: -316.629 where: short stacking energy: -179.914 Base-Backbone interact. energy: -1.876 local terms energy: -218.679770 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -430.315904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.315904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.315904 (E_RNA) where: Base-Base interactions energy: -253.775 where: short stacking energy: -131.950 Base-Backbone interact. energy: -1.146 local terms energy: -175.395165 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -483.205653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.205653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.205653 (E_RNA) where: Base-Base interactions energy: -276.381 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.953 local terms energy: -205.871427 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -369.659037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.659037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.659037 (E_RNA) where: Base-Base interactions energy: -201.008 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.310 local terms energy: -168.340666 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -26.285 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -250.437413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.437413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.437413 (E_RNA) where: Base-Base interactions energy: -94.757 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.868 local terms energy: -154.812015 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -9.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -208.127742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.127742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.127742 (E_RNA) where: Base-Base interactions energy: -66.934 where: short stacking energy: -65.199 Base-Backbone interact. energy: 1.153 local terms energy: -142.346361 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -6.797 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: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -202.262201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.262201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.262201 (E_RNA) where: Base-Base interactions energy: -69.663 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.900 local terms energy: -131.698757 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: 1.314 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -181.821461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.821461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.821461 (E_RNA) where: Base-Base interactions energy: -52.040 where: short stacking energy: -39.486 Base-Backbone interact. energy: -1.019 local terms energy: -128.762821 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: 9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -658.613265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.613265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.613265 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -208.035 Base-Backbone interact. energy: -0.677 local terms energy: -242.545290 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -67.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -573.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880405 (E_RNA) where: Base-Base interactions energy: -372.164 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.046 local terms energy: -201.670108 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -48.138 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: 149 Temperature: 1.000000 Total energy: -532.560312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560312 (E_RNA) where: Base-Base interactions energy: -321.581 where: short stacking energy: -178.191 Base-Backbone interact. energy: -0.105 local terms energy: -210.874083 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -501.438531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.438531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.438531 (E_RNA) where: Base-Base interactions energy: -294.311 where: short stacking energy: -143.134 Base-Backbone interact. energy: -1.508 local terms energy: -205.620012 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -43.385 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -398.779247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.779247 (E_RNA) where: Base-Base interactions energy: -239.691 where: short stacking energy: -122.676 Base-Backbone interact. energy: 2.836 local terms energy: -161.923800 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -356.813051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.813051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.813051 (E_RNA) where: Base-Base interactions energy: -189.413 where: short stacking energy: -96.140 Base-Backbone interact. energy: 0.053 local terms energy: -167.452911 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -18.884 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -253.611375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.611375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.611375 (E_RNA) where: Base-Base interactions energy: -105.151 where: short stacking energy: -82.539 Base-Backbone interact. energy: -1.130 local terms energy: -147.330119 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -217.118250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.118250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.118250 (E_RNA) where: Base-Base interactions energy: -90.366 where: short stacking energy: -65.512 Base-Backbone interact. energy: 1.740 local terms energy: -128.492852 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -185.053424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.053424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.053424 (E_RNA) where: Base-Base interactions energy: -52.530 where: short stacking energy: -48.438 Base-Backbone interact. energy: -0.469 local terms energy: -132.054353 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -181.270462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.270462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.270462 (E_RNA) where: Base-Base interactions energy: -59.174 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.256 local terms energy: -121.840176 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: 6.138 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -653.629141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.629141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.629141 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -192.129 Base-Backbone interact. energy: 0.574 local terms energy: -233.661781 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -586.126232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126232 (E_RNA) where: Base-Base interactions energy: -373.704 where: short stacking energy: -189.208 Base-Backbone interact. energy: -0.257 local terms energy: -212.165408 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -549.056294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.056294 (E_RNA) where: Base-Base interactions energy: -324.109 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.176 local terms energy: -224.771191 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -485.783010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.783010 (E_RNA) where: Base-Base interactions energy: -297.987 where: short stacking energy: -155.869 Base-Backbone interact. energy: 0.582 local terms energy: -188.378327 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -41.790 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -418.959741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.959741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.959741 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -112.793 Base-Backbone interact. energy: -1.635 local terms energy: -182.083914 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -26.408 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -390.428306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.428306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.428306 (E_RNA) where: Base-Base interactions energy: -208.862 where: short stacking energy: -111.054 Base-Backbone interact. energy: 1.263 local terms energy: -182.828969 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -26.604 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -224.783001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.783001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.783001 (E_RNA) where: Base-Base interactions energy: -68.331 where: short stacking energy: -62.197 Base-Backbone interact. energy: 3.742 local terms energy: -160.194567 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -220.236082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.236082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.236082 (E_RNA) where: Base-Base interactions energy: -80.026 where: short stacking energy: -46.489 Base-Backbone interact. energy: 1.889 local terms energy: -142.099858 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: 1.237 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -190.587655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.587655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.587655 (E_RNA) where: Base-Base interactions energy: -68.467 where: short stacking energy: -44.364 Base-Backbone interact. energy: 0.123 local terms energy: -122.243175 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -2.079 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: 150 Temperature: 1.350000 Total energy: -192.082850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082850 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -60.965 Base-Backbone interact. energy: 0.649 local terms energy: -128.661061 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -656.869629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.869629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.869629 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -209.631 Base-Backbone interact. energy: -1.200 local terms energy: -248.744270 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -69.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -571.588787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588787 (E_RNA) where: Base-Base interactions energy: -351.005 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.220 local terms energy: -220.363691 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -45.668 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: 151 Temperature: 1.000000 Total energy: -532.565658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.565658 (E_RNA) where: Base-Base interactions energy: -320.225 where: short stacking energy: -168.152 Base-Backbone interact. energy: -1.046 local terms energy: -211.294839 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -474.827698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.827698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.827698 (E_RNA) where: Base-Base interactions energy: -270.232 where: short stacking energy: -139.931 Base-Backbone interact. energy: -1.268 local terms energy: -203.327864 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -45.393 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -467.068607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.068607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.068607 (E_RNA) where: Base-Base interactions energy: -271.938 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.342 local terms energy: -194.788576 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -38.791 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -329.684464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.684464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684464 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -85.881 Base-Backbone interact. energy: 0.275 local terms energy: -164.003871 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -9.519 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -229.773947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.773947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.773947 (E_RNA) where: Base-Base interactions energy: -92.730 where: short stacking energy: -78.299 Base-Backbone interact. energy: -0.764 local terms energy: -136.280035 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -7.472 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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -232.802995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.802995 (E_RNA) where: Base-Base interactions energy: -90.743 where: short stacking energy: -64.081 Base-Backbone interact. energy: -1.467 local terms energy: -140.592158 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -7.894 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -207.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.998227 (E_RNA) where: Base-Base interactions energy: -77.503 where: short stacking energy: -72.862 Base-Backbone interact. energy: -0.696 local terms energy: -129.799213 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -1.316 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: 151 Temperature: 1.350000 Total energy: -183.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.095009 (E_RNA) where: Base-Base interactions energy: -58.788 where: short stacking energy: -49.447 Base-Backbone interact. energy: -0.438 local terms energy: -123.868965 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: 12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -653.671271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.671271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.671271 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -204.012 Base-Backbone interact. energy: -0.712 local terms energy: -235.809625 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -29.399 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -569.371132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371132 (E_RNA) where: Base-Base interactions energy: -355.419 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.603 local terms energy: -213.349151 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -516.584551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.584551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.584551 (E_RNA) where: Base-Base interactions energy: -313.497 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.352 local terms energy: -202.735560 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -27.551 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -455.436805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.436805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.436805 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.004 local terms energy: -191.246846 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -457.320301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.320301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.320301 (E_RNA) where: Base-Base interactions energy: -281.186 where: short stacking energy: -139.834 Base-Backbone interact. energy: 3.512 local terms energy: -179.647023 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -31.965 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -323.416380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.416380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.416380 (E_RNA) where: Base-Base interactions energy: -163.127 where: short stacking energy: -99.189 Base-Backbone interact. energy: 0.264 local terms energy: -160.553216 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -7.679 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -244.521172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.521172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.521172 (E_RNA) where: Base-Base interactions energy: -108.718 where: short stacking energy: -60.211 Base-Backbone interact. energy: 0.179 local terms energy: -135.982660 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -26.440 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -208.822739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.822739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.822739 (E_RNA) where: Base-Base interactions energy: -68.948 where: short stacking energy: -58.503 Base-Backbone interact. energy: 0.861 local terms energy: -140.736357 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -198.389065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.389065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.389065 (E_RNA) where: Base-Base interactions energy: -66.482 where: short stacking energy: -65.041 Base-Backbone interact. energy: 1.105 local terms energy: -133.012463 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: 2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -195.400542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.400542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.400542 (E_RNA) where: Base-Base interactions energy: -77.503 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.278 local terms energy: -117.619129 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -2.675 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -647.316385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.316385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.316385 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -193.276 Base-Backbone interact. energy: -0.347 local terms energy: -234.316060 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.619518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619518 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -193.456 Base-Backbone interact. energy: 1.111 local terms energy: -228.722761 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -513.426310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426310 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -157.198 Base-Backbone interact. energy: 0.059 local terms energy: -216.600323 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -468.849555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.849555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.849555 (E_RNA) where: Base-Base interactions energy: -283.024 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.954 local terms energy: -184.871275 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -421.225420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.225420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.225420 (E_RNA) where: Base-Base interactions energy: -241.188 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.292 local terms energy: -179.745895 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -332.329748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.329748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.329748 (E_RNA) where: Base-Base interactions energy: -173.300 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.422 local terms energy: -158.608340 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -224.485919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.485919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.485919 (E_RNA) where: Base-Base interactions energy: -69.227 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.348 local terms energy: -154.911084 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -226.543568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.543568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.543568 (E_RNA) where: Base-Base interactions energy: -80.577 where: short stacking energy: -66.486 Base-Backbone interact. energy: -1.295 local terms energy: -144.671673 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -4.233 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -210.457635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.457635 (E_RNA) where: Base-Base interactions energy: -74.918 where: short stacking energy: -60.811 Base-Backbone interact. energy: 1.276 local terms energy: -136.815511 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -177.122244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.122244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.122244 (E_RNA) where: Base-Base interactions energy: -38.478 where: short stacking energy: -35.998 Base-Backbone interact. energy: -1.637 local terms energy: -137.007442 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -621.557781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.557781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.557781 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -200.871 Base-Backbone interact. energy: 1.781 local terms energy: -222.586046 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -644.813763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.813763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.813763 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -196.899 Base-Backbone interact. energy: -0.184 local terms energy: -225.099670 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -58.208 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -509.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.822212 (E_RNA) where: Base-Base interactions energy: -296.922 where: short stacking energy: -160.052 Base-Backbone interact. energy: -1.462 local terms energy: -211.438294 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -445.636663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.636663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636663 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -124.862 Base-Backbone interact. energy: -1.488 local terms energy: -192.199316 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -403.750907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.750907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.750907 (E_RNA) where: Base-Base interactions energy: -217.448 where: short stacking energy: -113.210 Base-Backbone interact. energy: -0.893 local terms energy: -185.409886 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -313.283377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.283377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.283377 (E_RNA) where: Base-Base interactions energy: -149.500 where: short stacking energy: -98.104 Base-Backbone interact. energy: -0.839 local terms energy: -162.944259 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -23.478 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -234.683221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.683221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.683221 (E_RNA) where: Base-Base interactions energy: -109.932 where: short stacking energy: -60.142 Base-Backbone interact. energy: 3.348 local terms energy: -128.099722 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -27.388 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -235.656186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.656186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.656186 (E_RNA) where: Base-Base interactions energy: -86.151 where: short stacking energy: -69.155 Base-Backbone interact. energy: 1.447 local terms energy: -150.952346 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -27.071 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: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -194.734448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.734448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.734448 (E_RNA) where: Base-Base interactions energy: -62.018 where: short stacking energy: -60.978 Base-Backbone interact. energy: 2.744 local terms energy: -135.461256 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -197.114206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.114206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.114206 (E_RNA) where: Base-Base interactions energy: -74.801 where: short stacking energy: -67.453 Base-Backbone interact. energy: 4.600 local terms energy: -126.913989 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: 3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -614.707406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.707406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.707406 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -189.117 Base-Backbone interact. energy: -0.872 local terms energy: -227.617569 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -55.132 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: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -631.835644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.835644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.835644 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -187.462 Base-Backbone interact. energy: -0.323 local terms energy: -225.691789 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -535.319204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.319204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319204 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -182.546 Base-Backbone interact. energy: -0.669 local terms energy: -214.770554 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -456.199325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.199325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.199325 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.944 local terms energy: -196.037789 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -31.849 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -417.787662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.787662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.787662 (E_RNA) where: Base-Base interactions energy: -229.060 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.600 local terms energy: -188.128338 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -320.895649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.895649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.895649 (E_RNA) where: Base-Base interactions energy: -169.544 where: short stacking energy: -108.186 Base-Backbone interact. energy: 1.053 local terms energy: -152.404415 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -16.521 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -250.522778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.522778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.522778 (E_RNA) where: Base-Base interactions energy: -101.928 where: short stacking energy: -57.696 Base-Backbone interact. energy: 1.014 local terms energy: -149.608742 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -216.652522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.652522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.652522 (E_RNA) where: Base-Base interactions energy: -63.960 where: short stacking energy: -48.742 Base-Backbone interact. energy: -0.956 local terms energy: -151.735810 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: 0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -211.000719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.000719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.000719 (E_RNA) where: Base-Base interactions energy: -67.041 where: short stacking energy: -56.414 Base-Backbone interact. energy: 0.077 local terms energy: -144.037077 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -177.552603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.552603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.552603 (E_RNA) where: Base-Base interactions energy: -52.260 where: short stacking energy: -47.797 Base-Backbone interact. energy: 1.177 local terms energy: -126.469840 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: 1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -663.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.687891 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.215 local terms energy: -242.872150 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -65.920 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: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -585.034738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034738 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -186.594 Base-Backbone interact. energy: 1.000 local terms energy: -211.171303 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -488.368853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.368853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.368853 (E_RNA) where: Base-Base interactions energy: -289.021 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.450 local terms energy: -198.897312 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -462.346846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.346846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.346846 (E_RNA) where: Base-Base interactions energy: -265.484 where: short stacking energy: -144.135 Base-Backbone interact. energy: -1.307 local terms energy: -195.555305 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -36.810 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -438.269022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.269022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.269022 (E_RNA) where: Base-Base interactions energy: -274.788 where: short stacking energy: -133.648 Base-Backbone interact. energy: -1.747 local terms energy: -161.734376 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -344.974047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.974047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.974047 (E_RNA) where: Base-Base interactions energy: -175.156 where: short stacking energy: -95.120 Base-Backbone interact. energy: -1.110 local terms energy: -168.707794 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -253.328037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.328037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.328037 (E_RNA) where: Base-Base interactions energy: -92.978 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.587 local terms energy: -159.762718 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -1.466 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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -209.535358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.535358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.535358 (E_RNA) where: Base-Base interactions energy: -67.644 where: short stacking energy: -66.634 Base-Backbone interact. energy: -0.679 local terms energy: -141.211842 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -215.677713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.677713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.677713 (E_RNA) where: Base-Base interactions energy: -58.447 where: short stacking energy: -51.801 Base-Backbone interact. energy: -1.646 local terms energy: -155.584999 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -187.519825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.519825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.519825 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -46.579 Base-Backbone interact. energy: -1.568 local terms energy: -134.110522 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: 3.719 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -649.753323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.753323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.753323 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -189.805 Base-Backbone interact. energy: -0.209 local terms energy: -223.062198 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -33.093 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -591.118074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118074 (E_RNA) where: Base-Base interactions energy: -367.008 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.167 local terms energy: -223.943414 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -488.228883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.228883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.228883 (E_RNA) where: Base-Base interactions energy: -274.821 where: short stacking energy: -148.754 Base-Backbone interact. energy: 0.229 local terms energy: -213.636325 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -29.473 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -477.644297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.644297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.644297 (E_RNA) where: Base-Base interactions energy: -276.165 where: short stacking energy: -136.129 Base-Backbone interact. energy: 0.570 local terms energy: -202.050240 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -435.352167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.352167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.352167 (E_RNA) where: Base-Base interactions energy: -245.957 where: short stacking energy: -115.187 Base-Backbone interact. energy: -0.001 local terms energy: -189.394106 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -24.741 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: 157 Temperature: 1.150000 Total energy: -343.441013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.441013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.441013 (E_RNA) where: Base-Base interactions energy: -159.489 where: short stacking energy: -108.937 Base-Backbone interact. energy: -0.877 local terms energy: -183.075446 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -235.186691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.186691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.186691 (E_RNA) where: Base-Base interactions energy: -73.940 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.103 local terms energy: -161.144154 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -210.191755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.191755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.191755 (E_RNA) where: Base-Base interactions energy: -69.280 where: short stacking energy: -62.937 Base-Backbone interact. energy: 1.595 local terms energy: -142.506313 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -4.899 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -196.531843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.531843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.531843 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -43.449 Base-Backbone interact. energy: -1.007 local terms energy: -127.944875 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -182.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.777296 (E_RNA) where: Base-Base interactions energy: -67.033 where: short stacking energy: -46.703 Base-Backbone interact. energy: -0.719 local terms energy: -115.025793 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: 3.330 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -673.498247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.498247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.498247 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -208.011 Base-Backbone interact. energy: -0.879 local terms energy: -248.683326 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -66.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -573.538601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.538601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538601 (E_RNA) where: Base-Base interactions energy: -351.093 where: short stacking energy: -177.738 Base-Backbone interact. energy: -0.280 local terms energy: -222.166387 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -521.638041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.638041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.638041 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.728 local terms energy: -205.342353 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -451.119177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.119177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119177 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.654 local terms energy: -196.079814 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -433.407047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.407047 (E_RNA) where: Base-Base interactions energy: -246.121 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.495 local terms energy: -186.791313 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -305.154308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.154308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.154308 (E_RNA) where: Base-Base interactions energy: -137.422 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.851 local terms energy: -166.881938 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -8.403 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -222.144846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.144846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.144846 (E_RNA) where: Base-Base interactions energy: -73.448 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.893 local terms energy: -147.803766 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -217.181719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.181719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.181719 (E_RNA) where: Base-Base interactions energy: -87.286 where: short stacking energy: -58.697 Base-Backbone interact. energy: 0.997 local terms energy: -130.892048 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: 2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -188.202230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.202230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.202230 (E_RNA) where: Base-Base interactions energy: -62.072 where: short stacking energy: -48.867 Base-Backbone interact. energy: 2.659 local terms energy: -128.788929 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: 1.306 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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -192.097825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.097825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.097825 (E_RNA) where: Base-Base interactions energy: -59.136 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.498 local terms energy: -132.463606 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: 2.859 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -652.596189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.596189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.596189 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -189.225 Base-Backbone interact. energy: 0.056 local terms energy: -236.520000 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -585.506774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506774 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -186.914 Base-Backbone interact. energy: 0.464 local terms energy: -218.897922 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -29.492 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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -538.275713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.275713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.275713 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -162.085 Base-Backbone interact. energy: 1.249 local terms energy: -203.234837 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -50.741 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -456.530501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.530501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.530501 (E_RNA) where: Base-Base interactions energy: -273.805 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.842 local terms energy: -181.883520 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -444.902501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.902501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.902501 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.647 local terms energy: -202.064140 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -309.925510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.925510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.925510 (E_RNA) where: Base-Base interactions energy: -146.392 where: short stacking energy: -92.745 Base-Backbone interact. energy: -0.671 local terms energy: -162.863158 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -230.692714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.692714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.692714 (E_RNA) where: Base-Base interactions energy: -70.351 where: short stacking energy: -69.232 Base-Backbone interact. energy: -1.606 local terms energy: -158.736271 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -217.242076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.242076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.242076 (E_RNA) where: Base-Base interactions energy: -83.052 where: short stacking energy: -51.148 Base-Backbone interact. energy: 0.364 local terms energy: -134.554236 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: 1.202 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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -259.428863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.428863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.428863 (E_RNA) where: Base-Base interactions energy: -115.612 where: short stacking energy: -65.507 Base-Backbone interact. energy: -0.754 local terms energy: -143.062911 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -3.312 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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -180.480598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.480598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.480598 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -52.415 Base-Backbone interact. energy: 0.482 local terms energy: -126.264211 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: 3.541 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -650.367876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.367876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.367876 (E_RNA) where: Base-Base interactions energy: -403.636 where: short stacking energy: -212.260 Base-Backbone interact. energy: -0.212 local terms energy: -246.519890 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -576.932157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932157 (E_RNA) where: Base-Base interactions energy: -339.734 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.711 local terms energy: -236.487950 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -53.603 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -540.340565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340565 (E_RNA) where: Base-Base interactions energy: -330.667 where: short stacking energy: -157.310 Base-Backbone interact. energy: -1.064 local terms energy: -208.609631 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -45.294 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -432.960499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.960499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.960499 (E_RNA) where: Base-Base interactions energy: -222.268 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.083 local terms energy: -210.610256 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -392.195313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.195313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.195313 (E_RNA) where: Base-Base interactions energy: -215.925 where: short stacking energy: -120.332 Base-Backbone interact. energy: -0.680 local terms energy: -175.590973 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -320.049337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.049337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.049337 (E_RNA) where: Base-Base interactions energy: -152.386 where: short stacking energy: -99.199 Base-Backbone interact. energy: -0.647 local terms energy: -167.016159 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -228.050131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.050131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.050131 (E_RNA) where: Base-Base interactions energy: -91.211 where: short stacking energy: -69.185 Base-Backbone interact. energy: -1.799 local terms energy: -135.040430 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -207.429184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.429184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.429184 (E_RNA) where: Base-Base interactions energy: -57.788 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.679 local terms energy: -148.961765 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -4.182 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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -249.970582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.970582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.970582 (E_RNA) where: Base-Base interactions energy: -124.034 where: short stacking energy: -60.781 Base-Backbone interact. energy: 1.053 local terms energy: -126.989742 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -190.899948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.899948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.899948 (E_RNA) where: Base-Base interactions energy: -68.161 where: short stacking energy: -56.158 Base-Backbone interact. energy: -0.284 local terms energy: -122.455621 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -654.586792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.586792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.586792 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -202.282 Base-Backbone interact. energy: -0.536 local terms energy: -246.514373 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -546.143491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.143491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143491 (E_RNA) where: Base-Base interactions energy: -318.909 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.657 local terms energy: -226.577749 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -531.379000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.379000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.379000 (E_RNA) where: Base-Base interactions energy: -319.941 where: short stacking energy: -163.364 Base-Backbone interact. energy: -2.071 local terms energy: -209.367403 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -429.474957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.474957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.474957 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.231 local terms energy: -208.310197 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -412.350564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.350564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.350564 (E_RNA) where: Base-Base interactions energy: -228.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: 0.816 local terms energy: -185.085324 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -318.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.323793 (E_RNA) where: Base-Base interactions energy: -151.524 where: short stacking energy: -104.170 Base-Backbone interact. energy: -0.605 local terms energy: -166.195206 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -241.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.466257 (E_RNA) where: Base-Base interactions energy: -95.088 where: short stacking energy: -71.397 Base-Backbone interact. energy: -0.180 local terms energy: -146.198415 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -261.008221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.008221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.008221 (E_RNA) where: Base-Base interactions energy: -114.463 where: short stacking energy: -67.663 Base-Backbone interact. energy: -3.177 local terms energy: -143.367946 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -186.263263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.263263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.263263 (E_RNA) where: Base-Base interactions energy: -60.892 where: short stacking energy: -55.470 Base-Backbone interact. energy: -0.709 local terms energy: -124.661773 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -185.026650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.026650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.026650 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -57.797 Base-Backbone interact. energy: -0.904 local terms energy: -119.304648 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -650.318529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.318529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.318529 (E_RNA) where: Base-Base interactions energy: -429.536 where: short stacking energy: -200.869 Base-Backbone interact. energy: -2.184 local terms energy: -218.597907 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -58.800 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -539.725635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725635 (E_RNA) where: Base-Base interactions energy: -323.310 where: short stacking energy: -182.266 Base-Backbone interact. energy: -1.150 local terms energy: -215.265895 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -520.749472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.749472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.749472 (E_RNA) where: Base-Base interactions energy: -306.876 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.735 local terms energy: -213.138356 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -423.445868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.445868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.445868 (E_RNA) where: Base-Base interactions energy: -243.133 where: short stacking energy: -133.204 Base-Backbone interact. energy: -0.554 local terms energy: -179.759344 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -21.049 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -412.403547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.403547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.403547 (E_RNA) where: Base-Base interactions energy: -228.473 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.412 local terms energy: -183.519006 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -29.740 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: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -307.372749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.372749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.372749 (E_RNA) where: Base-Base interactions energy: -141.306 where: short stacking energy: -92.597 Base-Backbone interact. energy: -1.050 local terms energy: -165.016328 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -8.491 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -276.712656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.712656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.712656 (E_RNA) where: Base-Base interactions energy: -133.295 where: short stacking energy: -98.975 Base-Backbone interact. energy: 2.170 local terms energy: -145.588158 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -13.052 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -270.653850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.653850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.653850 (E_RNA) where: Base-Base interactions energy: -123.851 where: short stacking energy: -74.035 Base-Backbone interact. energy: -0.863 local terms energy: -145.940067 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -204.297500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.297500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.297500 (E_RNA) where: Base-Base interactions energy: -67.993 where: short stacking energy: -66.661 Base-Backbone interact. energy: -1.661 local terms energy: -134.643568 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -25.258 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -196.914817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.914817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.914817 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.171 local terms energy: -138.850687 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -7.961 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -662.935748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.935748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.935748 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -202.836 Base-Backbone interact. energy: -0.271 local terms energy: -234.865262 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -560.026855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026855 (E_RNA) where: Base-Base interactions energy: -327.992 where: short stacking energy: -176.424 Base-Backbone interact. energy: -0.351 local terms energy: -231.684102 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -529.640421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.640421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.640421 (E_RNA) where: Base-Base interactions energy: -326.997 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.896 local terms energy: -201.747525 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -27.658 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -434.750781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.750781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.750781 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -136.947 Base-Backbone interact. energy: -1.953 local terms energy: -186.775898 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -440.226335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.226335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.226335 (E_RNA) where: Base-Base interactions energy: -248.482 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.038 local terms energy: -191.705570 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -305.945389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.945389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.945389 (E_RNA) where: Base-Base interactions energy: -154.920 where: short stacking energy: -100.521 Base-Backbone interact. energy: -0.215 local terms energy: -150.810827 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -13.099 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: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -251.877597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.877597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.877597 (E_RNA) where: Base-Base interactions energy: -95.376 where: short stacking energy: -63.192 Base-Backbone interact. energy: 0.254 local terms energy: -156.755812 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -291.475015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.475015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.475015 (E_RNA) where: Base-Base interactions energy: -150.891 where: short stacking energy: -79.485 Base-Backbone interact. energy: 2.314 local terms energy: -142.898449 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -186.841985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.841985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.841985 (E_RNA) where: Base-Base interactions energy: -54.182 where: short stacking energy: -39.358 Base-Backbone interact. energy: -1.181 local terms energy: -131.478895 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: 7.558 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -194.467497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.467497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.467497 (E_RNA) where: Base-Base interactions energy: -56.513 where: short stacking energy: -51.168 Base-Backbone interact. energy: -0.374 local terms energy: -137.580095 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: 7.416 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -643.340665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.340665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.340665 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -184.233 Base-Backbone interact. energy: -1.786 local terms energy: -224.834001 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -545.958504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.958504 (E_RNA) where: Base-Base interactions energy: -327.432 where: short stacking energy: -182.552 Base-Backbone interact. energy: -0.022 local terms energy: -218.504993 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -501.613011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.613011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.613011 (E_RNA) where: Base-Base interactions energy: -306.784 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.522 local terms energy: -194.306539 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -26.857 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -469.037833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.037833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.037833 (E_RNA) where: Base-Base interactions energy: -271.105 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.700 local terms energy: -197.232998 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -401.214207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.214207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.214207 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -107.694 Base-Backbone interact. energy: -0.524 local terms energy: -180.905925 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -16.450 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -307.268969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.268969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268969 (E_RNA) where: Base-Base interactions energy: -143.147 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.477 local terms energy: -163.644630 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -298.580602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.580602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.580602 (E_RNA) where: Base-Base interactions energy: -138.052 where: short stacking energy: -89.782 Base-Backbone interact. energy: 0.750 local terms energy: -161.278973 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -3.886 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: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -278.999008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.999008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.999008 (E_RNA) where: Base-Base interactions energy: -115.237 where: short stacking energy: -73.213 Base-Backbone interact. energy: -1.082 local terms energy: -162.680444 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -181.616426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.616426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.616426 (E_RNA) where: Base-Base interactions energy: -50.074 where: short stacking energy: -33.153 Base-Backbone interact. energy: -0.696 local terms energy: -130.845936 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: 9.779 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -186.634576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.634576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.634576 (E_RNA) where: Base-Base interactions energy: -57.333 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.391 local terms energy: -128.910475 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -650.539842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.539842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.539842 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -194.356 Base-Backbone interact. energy: -0.676 local terms energy: -232.958193 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -63.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -552.376454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.376454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376454 (E_RNA) where: Base-Base interactions energy: -352.215 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.932 local terms energy: -199.229711 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -503.606732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.606732 (E_RNA) where: Base-Base interactions energy: -295.570 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.250 local terms energy: -207.786909 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -43.282 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -455.235789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.235789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.235789 (E_RNA) where: Base-Base interactions energy: -266.158 where: short stacking energy: -125.789 Base-Backbone interact. energy: 3.355 local terms energy: -192.432724 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.242 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -408.636743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.636743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.636743 (E_RNA) where: Base-Base interactions energy: -221.739 where: short stacking energy: -121.786 Base-Backbone interact. energy: 0.766 local terms energy: -187.664390 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -325.873205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.873205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.873205 (E_RNA) where: Base-Base interactions energy: -161.633 where: short stacking energy: -107.343 Base-Backbone interact. energy: 0.359 local terms energy: -164.599916 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -20.291 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -281.767800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.767800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.767800 (E_RNA) where: Base-Base interactions energy: -128.485 where: short stacking energy: -82.311 Base-Backbone interact. energy: 0.096 local terms energy: -153.377926 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -228.833862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.833862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.833862 (E_RNA) where: Base-Base interactions energy: -93.250 where: short stacking energy: -59.828 Base-Backbone interact. energy: -1.570 local terms energy: -134.013324 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: 0.660 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -209.457215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.457215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.457215 (E_RNA) where: Base-Base interactions energy: -77.271 where: short stacking energy: -49.637 Base-Backbone interact. energy: 0.291 local terms energy: -132.476821 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: 4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -184.681630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.681630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.681630 (E_RNA) where: Base-Base interactions energy: -56.312 where: short stacking energy: -52.792 Base-Backbone interact. energy: 7.490 local terms energy: -135.859484 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: 9.104 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -679.180961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.180961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.180961 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -211.227 Base-Backbone interact. energy: -0.995 local terms energy: -241.415676 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -525.680996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.680996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.680996 (E_RNA) where: Base-Base interactions energy: -310.903 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.742 local terms energy: -214.035845 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -45.859 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -502.927721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927721 (E_RNA) where: Base-Base interactions energy: -296.857 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.204 local terms energy: -205.866572 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -485.055153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.055153 (E_RNA) where: Base-Base interactions energy: -280.945 where: short stacking energy: -144.133 Base-Backbone interact. energy: 1.028 local terms energy: -205.138323 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -372.077082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.077082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.077082 (E_RNA) where: Base-Base interactions energy: -206.417 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.248 local terms energy: -165.412237 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -335.324845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.324845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.324845 (E_RNA) where: Base-Base interactions energy: -161.135 where: short stacking energy: -95.847 Base-Backbone interact. energy: -0.841 local terms energy: -173.348075 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -289.299984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.299984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.299984 (E_RNA) where: Base-Base interactions energy: -133.298 where: short stacking energy: -77.760 Base-Backbone interact. energy: 0.769 local terms energy: -156.771172 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -204.469599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.469599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.469599 (E_RNA) where: Base-Base interactions energy: -59.222 where: short stacking energy: -43.884 Base-Backbone interact. energy: 0.416 local terms energy: -145.663009 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: 7.411 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -192.853757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.853757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.853757 (E_RNA) where: Base-Base interactions energy: -63.611 where: short stacking energy: -40.151 Base-Backbone interact. energy: -1.870 local terms energy: -127.372893 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: 6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -185.180452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.180452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.180452 (E_RNA) where: Base-Base interactions energy: -51.002 where: short stacking energy: -45.152 Base-Backbone interact. energy: 1.137 local terms energy: -135.316012 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: 0.124 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -671.707551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.707551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.707551 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -209.476 Base-Backbone interact. energy: -0.638 local terms energy: -242.264429 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -66.539 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -519.826892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.826892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.826892 (E_RNA) where: Base-Base interactions energy: -300.580 where: short stacking energy: -161.879 Base-Backbone interact. energy: 1.236 local terms energy: -220.482581 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -518.055293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.055293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.055293 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.246 local terms energy: -215.185903 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -494.236448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236448 (E_RNA) where: Base-Base interactions energy: -296.213 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.332 local terms energy: -197.691427 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -45.757 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: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -383.351330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.351330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.351330 (E_RNA) where: Base-Base interactions energy: -194.864 where: short stacking energy: -93.967 Base-Backbone interact. energy: 2.010 local terms energy: -190.497453 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -325.064797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.064797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.064797 (E_RNA) where: Base-Base interactions energy: -174.733 where: short stacking energy: -105.566 Base-Backbone interact. energy: 0.339 local terms energy: -150.670497 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -313.817382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.817382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.817382 (E_RNA) where: Base-Base interactions energy: -143.453 where: short stacking energy: -92.568 Base-Backbone interact. energy: 1.023 local terms energy: -171.387280 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -201.149015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.149015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.149015 (E_RNA) where: Base-Base interactions energy: -63.230 where: short stacking energy: -62.947 Base-Backbone interact. energy: 0.410 local terms energy: -138.329458 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -3.831 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -188.965698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.965698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.965698 (E_RNA) where: Base-Base interactions energy: -53.368 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.346 local terms energy: -135.251564 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: 3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -192.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.889871 (E_RNA) where: Base-Base interactions energy: -66.330 where: short stacking energy: -53.672 Base-Backbone interact. energy: 0.604 local terms energy: -127.164157 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: 2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -670.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.813434 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -206.577 Base-Backbone interact. energy: -0.442 local terms energy: -245.352272 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -544.579634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579634 (E_RNA) where: Base-Base interactions energy: -326.351 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.193 local terms energy: -218.035490 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -45.839 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -538.558736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558736 (E_RNA) where: Base-Base interactions energy: -329.738 where: short stacking energy: -178.720 Base-Backbone interact. energy: -0.386 local terms energy: -208.434517 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -490.650664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.650664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.650664 (E_RNA) where: Base-Base interactions energy: -304.008 where: short stacking energy: -141.265 Base-Backbone interact. energy: 0.482 local terms energy: -187.124650 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -430.156440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.156440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.156440 (E_RNA) where: Base-Base interactions energy: -249.351 where: short stacking energy: -128.516 Base-Backbone interact. energy: -0.384 local terms energy: -180.421634 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -349.991015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.991015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.991015 (E_RNA) where: Base-Base interactions energy: -182.435 where: short stacking energy: -117.827 Base-Backbone interact. energy: 0.656 local terms energy: -168.212073 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -288.816148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.816148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.816148 (E_RNA) where: Base-Base interactions energy: -131.252 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.107 local terms energy: -157.457097 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: 3.217 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: 168 Temperature: 1.250000 Total energy: -252.200238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.200238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.200238 (E_RNA) where: Base-Base interactions energy: -86.412 where: short stacking energy: -83.656 Base-Backbone interact. energy: -1.149 local terms energy: -164.639176 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -210.257544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.257544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.257544 (E_RNA) where: Base-Base interactions energy: -81.785 where: short stacking energy: -57.435 Base-Backbone interact. energy: 3.567 local terms energy: -132.038742 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -14.938 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -176.071428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.071428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.071428 (E_RNA) where: Base-Base interactions energy: -44.096 where: short stacking energy: -33.549 Base-Backbone interact. energy: -1.083 local terms energy: -130.892343 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -652.478449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.478449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.478449 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -200.854 Base-Backbone interact. energy: -0.358 local terms energy: -243.574716 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -545.793991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.793991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793991 (E_RNA) where: Base-Base interactions energy: -313.343 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.344 local terms energy: -232.106510 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -529.088156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.088156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.088156 (E_RNA) where: Base-Base interactions energy: -319.500 where: short stacking energy: -159.095 Base-Backbone interact. energy: 1.218 local terms energy: -210.806086 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -43.298 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -467.419914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.419914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.419914 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.786 local terms energy: -200.448609 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -427.446800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.446800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.446800 (E_RNA) where: Base-Base interactions energy: -239.524 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.128 local terms energy: -187.794776 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -315.234440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.234440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.234440 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -88.171 Base-Backbone interact. energy: -0.165 local terms energy: -158.854446 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -289.651783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.651783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.651783 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.429 local terms energy: -148.453563 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -198.135541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.135541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.135541 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.703 local terms energy: -125.773896 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -2.716 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -206.468441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.468441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.468441 (E_RNA) where: Base-Base interactions energy: -77.180 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.699 local terms energy: -128.589785 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -5.886 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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -189.627341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.627341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.627341 (E_RNA) where: Base-Base interactions energy: -69.206 where: short stacking energy: -54.624 Base-Backbone interact. energy: -0.619 local terms energy: -119.802572 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: 3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -662.163576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.163576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.163576 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -211.811 Base-Backbone interact. energy: -0.235 local terms energy: -231.252492 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -545.676041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.676041 (E_RNA) where: Base-Base interactions energy: -322.089 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.299 local terms energy: -223.288649 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -517.676182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.676182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.676182 (E_RNA) where: Base-Base interactions energy: -307.732 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.693 local terms energy: -209.251035 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -45.451 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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -436.828061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.828061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.828061 (E_RNA) where: Base-Base interactions energy: -238.150 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.412 local terms energy: -198.266123 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -427.603600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.603600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.603600 (E_RNA) where: Base-Base interactions energy: -251.917 where: short stacking energy: -128.757 Base-Backbone interact. energy: -1.465 local terms energy: -174.221707 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -303.213875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.213875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.213875 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -86.820 Base-Backbone interact. energy: -1.444 local terms energy: -148.166594 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -242.703334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.703334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.703334 (E_RNA) where: Base-Base interactions energy: -104.149 where: short stacking energy: -60.792 Base-Backbone interact. energy: 5.796 local terms energy: -144.350057 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -280.542114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.542114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.542114 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -75.690 Base-Backbone interact. energy: -1.469 local terms energy: -148.831396 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -9.092 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: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -186.415958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.415958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.415958 (E_RNA) where: Base-Base interactions energy: -61.036 where: short stacking energy: -54.827 Base-Backbone interact. energy: -2.090 local terms energy: -123.290411 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: 8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -188.710916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.710916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.710916 (E_RNA) where: Base-Base interactions energy: -72.673 where: short stacking energy: -56.392 Base-Backbone interact. energy: -2.092 local terms energy: -113.946730 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -663.888881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.888881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.888881 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -205.544 Base-Backbone interact. energy: 0.613 local terms energy: -252.829572 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -553.039255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.039255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039255 (E_RNA) where: Base-Base interactions energy: -319.011 where: short stacking energy: -168.396 Base-Backbone interact. energy: 0.113 local terms energy: -234.140614 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -525.979214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979214 (E_RNA) where: Base-Base interactions energy: -320.878 where: short stacking energy: -143.816 Base-Backbone interact. energy: 1.820 local terms energy: -206.921191 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -459.591797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.591797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.591797 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -132.639 Base-Backbone interact. energy: 0.427 local terms energy: -213.391939 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -445.713346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.713346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.713346 (E_RNA) where: Base-Base interactions energy: -246.482 where: short stacking energy: -145.496 Base-Backbone interact. energy: -1.134 local terms energy: -198.097316 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -313.611281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.611281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.611281 (E_RNA) where: Base-Base interactions energy: -164.993 where: short stacking energy: -91.376 Base-Backbone interact. energy: 1.340 local terms energy: -149.958310 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -9.511 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -238.753570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.753570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.753570 (E_RNA) where: Base-Base interactions energy: -96.940 where: short stacking energy: -78.306 Base-Backbone interact. energy: 0.386 local terms energy: -142.199675 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -266.334499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.334499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.334499 (E_RNA) where: Base-Base interactions energy: -129.984 where: short stacking energy: -88.672 Base-Backbone interact. energy: -1.993 local terms energy: -134.357528 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -4.770 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -197.069306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.069306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.069306 (E_RNA) where: Base-Base interactions energy: -71.166 where: short stacking energy: -47.096 Base-Backbone interact. energy: -1.516 local terms energy: -124.387074 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: 2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -180.539489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.539489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.539489 (E_RNA) where: Base-Base interactions energy: -52.805 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.702 local terms energy: -127.032609 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: 12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -675.050177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.050177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.050177 (E_RNA) where: Base-Base interactions energy: -427.793 where: short stacking energy: -213.629 Base-Backbone interact. energy: -0.017 local terms energy: -247.239872 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -561.244447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244447 (E_RNA) where: Base-Base interactions energy: -342.964 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.759 local terms energy: -217.521018 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -549.746689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746689 (E_RNA) where: Base-Base interactions energy: -332.985 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.296 local terms energy: -216.465851 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -499.396279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.396279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.396279 (E_RNA) where: Base-Base interactions energy: -296.496 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.161 local terms energy: -202.738847 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -54.113 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -417.089773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.089773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.089773 (E_RNA) where: Base-Base interactions energy: -232.716 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.590 local terms energy: -183.783320 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -347.564171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.564171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.564171 (E_RNA) where: Base-Base interactions energy: -181.569 where: short stacking energy: -107.615 Base-Backbone interact. energy: -0.843 local terms energy: -165.152143 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -306.348774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.348774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.348774 (E_RNA) where: Base-Base interactions energy: -145.676 where: short stacking energy: -90.888 Base-Backbone interact. energy: -0.474 local terms energy: -160.198694 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -241.183708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.183708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.183708 (E_RNA) where: Base-Base interactions energy: -74.837 where: short stacking energy: -70.527 Base-Backbone interact. energy: 0.046 local terms energy: -166.392755 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -204.095554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.095554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.095554 (E_RNA) where: Base-Base interactions energy: -70.653 where: short stacking energy: -53.183 Base-Backbone interact. energy: -0.006 local terms energy: -133.436885 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: 2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -177.919958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.919958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.919958 (E_RNA) where: Base-Base interactions energy: -55.049 where: short stacking energy: -50.762 Base-Backbone interact. energy: -1.056 local terms energy: -121.814954 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -666.060467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.060467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.060467 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -211.912 Base-Backbone interact. energy: -0.195 local terms energy: -224.890064 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -62.040 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -550.704880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.704880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.704880 (E_RNA) where: Base-Base interactions energy: -338.097 where: short stacking energy: -186.494 Base-Backbone interact. energy: -0.109 local terms energy: -212.498305 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -579.636779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636779 (E_RNA) where: Base-Base interactions energy: -360.598 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.086 local terms energy: -218.953065 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -476.260806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.260806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.260806 (E_RNA) where: Base-Base interactions energy: -263.160 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.550 local terms energy: -212.550603 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -31.001 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: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -431.775555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.775555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.775555 (E_RNA) where: Base-Base interactions energy: -250.886 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.918 local terms energy: -179.971878 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -34.846 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -336.695660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.695660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695660 (E_RNA) where: Base-Base interactions energy: -169.822 where: short stacking energy: -106.823 Base-Backbone interact. energy: 1.049 local terms energy: -167.921889 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -276.216035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.216035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216035 (E_RNA) where: Base-Base interactions energy: -139.366 where: short stacking energy: -86.778 Base-Backbone interact. energy: 0.689 local terms energy: -137.538562 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -6.534 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -215.431039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.431039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.431039 (E_RNA) where: Base-Base interactions energy: -81.163 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.382 local terms energy: -133.885232 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -176.266939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.266939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.266939 (E_RNA) where: Base-Base interactions energy: -55.918 where: short stacking energy: -54.293 Base-Backbone interact. energy: 1.824 local terms energy: -122.173336 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -181.163747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.163747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.163747 (E_RNA) where: Base-Base interactions energy: -54.547 where: short stacking energy: -50.757 Base-Backbone interact. energy: 2.668 local terms energy: -129.284484 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 2.883 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -655.343419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.343419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.343419 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -201.793 Base-Backbone interact. energy: -0.645 local terms energy: -243.153121 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -552.851689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.851689 (E_RNA) where: Base-Base interactions energy: -322.358 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.094 local terms energy: -230.400530 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -571.341678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.341678 (E_RNA) where: Base-Base interactions energy: -334.269 where: short stacking energy: -177.604 Base-Backbone interact. energy: 1.239 local terms energy: -238.311648 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -492.946684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.946684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.946684 (E_RNA) where: Base-Base interactions energy: -296.154 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.601 local terms energy: -196.191186 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -345.179290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.179290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.179290 (E_RNA) where: Base-Base interactions energy: -170.305 where: short stacking energy: -118.810 Base-Backbone interact. energy: 1.060 local terms energy: -175.934977 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -359.840720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.840720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840720 (E_RNA) where: Base-Base interactions energy: -192.870 where: short stacking energy: -98.212 Base-Backbone interact. energy: -0.432 local terms energy: -166.538250 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -6.619 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: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -304.262810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.262810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.262810 (E_RNA) where: Base-Base interactions energy: -157.132 where: short stacking energy: -95.100 Base-Backbone interact. energy: 2.116 local terms energy: -149.246842 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -217.101497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.101497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.101497 (E_RNA) where: Base-Base interactions energy: -87.282 where: short stacking energy: -74.870 Base-Backbone interact. energy: -0.073 local terms energy: -129.746458 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -202.307740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.307740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.307740 (E_RNA) where: Base-Base interactions energy: -55.632 where: short stacking energy: -54.805 Base-Backbone interact. energy: -0.480 local terms energy: -146.195885 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -182.801667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.801667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.801667 (E_RNA) where: Base-Base interactions energy: -57.732 where: short stacking energy: -38.868 Base-Backbone interact. energy: 0.751 local terms energy: -125.821500 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: 7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -674.616801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.616801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.616801 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -219.663 Base-Backbone interact. energy: -0.378 local terms energy: -245.867652 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -68.358 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -588.673494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673494 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -190.104 Base-Backbone interact. energy: -0.386 local terms energy: -224.472102 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -33.259 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -527.389484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.389484 (E_RNA) where: Base-Base interactions energy: -310.302 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.417 local terms energy: -216.670519 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -475.483701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.483701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.483701 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.273 local terms energy: -208.057544 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -43.932 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -340.730300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.730300 (E_RNA) where: Base-Base interactions energy: -169.228 where: short stacking energy: -112.604 Base-Backbone interact. energy: -1.399 local terms energy: -170.103565 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -349.716740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.716740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.716740 (E_RNA) where: Base-Base interactions energy: -199.477 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.144 local terms energy: -150.095766 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -308.882052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.882052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.882052 (E_RNA) where: Base-Base interactions energy: -158.606 where: short stacking energy: -95.052 Base-Backbone interact. energy: 4.021 local terms energy: -154.297365 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -9.200 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -205.613224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.613224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.613224 (E_RNA) where: Base-Base interactions energy: -72.924 where: short stacking energy: -63.954 Base-Backbone interact. energy: 2.215 local terms energy: -134.904646 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: 2.511 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -223.560105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.560105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.560105 (E_RNA) where: Base-Base interactions energy: -91.103 where: short stacking energy: -64.780 Base-Backbone interact. energy: 4.678 local terms energy: -137.135032 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: 6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -183.383469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.383469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.383469 (E_RNA) where: Base-Base interactions energy: -49.492 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.598 local terms energy: -133.294256 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -0.247 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -673.791354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.791354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.791354 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -209.887 Base-Backbone interact. energy: -0.105 local terms energy: -237.737360 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -606.228831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228831 (E_RNA) where: Base-Base interactions energy: -370.096 where: short stacking energy: -190.871 Base-Backbone interact. energy: -0.213 local terms energy: -235.919975 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -532.834237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.834237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.834237 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -162.860 Base-Backbone interact. energy: 0.257 local terms energy: -216.962176 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -52.694 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: 176 Temperature: 1.050000 Total energy: -459.573609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.573609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.573609 (E_RNA) where: Base-Base interactions energy: -252.721 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.535 local terms energy: -206.317748 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -395.818023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.818023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.818023 (E_RNA) where: Base-Base interactions energy: -233.212 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.555 local terms energy: -162.051754 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -305.942084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.942084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.942084 (E_RNA) where: Base-Base interactions energy: -142.812 where: short stacking energy: -94.232 Base-Backbone interact. energy: -0.490 local terms energy: -162.639362 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -348.061594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.061594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.061594 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.007 local terms energy: -159.916576 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -18.447 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -214.147933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.147933 (E_RNA) where: Base-Base interactions energy: -55.447 where: short stacking energy: -55.447 Base-Backbone interact. energy: -0.735 local terms energy: -157.966346 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -5.932 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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -206.550834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.550834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.550834 (E_RNA) where: Base-Base interactions energy: -63.244 where: short stacking energy: -50.951 Base-Backbone interact. energy: 0.897 local terms energy: -144.203281 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: 0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -183.150488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.150488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.150488 (E_RNA) where: Base-Base interactions energy: -45.086 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.867 local terms energy: -137.196752 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: 8.116 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -659.620176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.620176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.620176 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -220.490 Base-Backbone interact. energy: 0.157 local terms energy: -240.061494 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -61.899 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -578.955155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955155 (E_RNA) where: Base-Base interactions energy: -351.523 where: short stacking energy: -181.571 Base-Backbone interact. energy: -0.304 local terms energy: -227.128183 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -545.206524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206524 (E_RNA) where: Base-Base interactions energy: -338.902 where: short stacking energy: -168.158 Base-Backbone interact. energy: 1.114 local terms energy: -207.418921 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -495.365807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.365807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.365807 (E_RNA) where: Base-Base interactions energy: -281.084 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.803 local terms energy: -213.479305 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -419.441044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.441044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.441044 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.003 local terms energy: -190.439845 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -359.730347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.730347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.730347 (E_RNA) where: Base-Base interactions energy: -199.657 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.430 local terms energy: -159.643400 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -303.967383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.967383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.967383 (E_RNA) where: Base-Base interactions energy: -166.931 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.847 local terms energy: -136.188708 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -243.337151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.337151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.337151 (E_RNA) where: Base-Base interactions energy: -93.705 where: short stacking energy: -75.993 Base-Backbone interact. energy: 0.637 local terms energy: -150.269423 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -207.370102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.370102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.370102 (E_RNA) where: Base-Base interactions energy: -86.056 where: short stacking energy: -51.347 Base-Backbone interact. energy: -1.059 local terms energy: -120.254961 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -180.337107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.337107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.337107 (E_RNA) where: Base-Base interactions energy: -58.293 where: short stacking energy: -40.680 Base-Backbone interact. energy: 0.122 local terms energy: -122.166681 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: 5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -665.877827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.877827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.877827 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -214.776 Base-Backbone interact. energy: -0.210 local terms energy: -253.213551 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -68.373 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -599.155323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.155323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.155323 (E_RNA) where: Base-Base interactions energy: -362.893 where: short stacking energy: -191.471 Base-Backbone interact. energy: -0.098 local terms energy: -236.164710 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -67.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -505.673855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.673855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.673855 (E_RNA) where: Base-Base interactions energy: -287.537 where: short stacking energy: -158.271 Base-Backbone interact. energy: 0.991 local terms energy: -219.128002 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -533.345229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.345229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.345229 (E_RNA) where: Base-Base interactions energy: -328.240 where: short stacking energy: -173.091 Base-Backbone interact. energy: 0.132 local terms energy: -205.237307 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -394.616506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.616506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.616506 (E_RNA) where: Base-Base interactions energy: -222.447 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.133 local terms energy: -172.036942 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -24.963 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -374.880606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.880606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.880606 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -110.006 Base-Backbone interact. energy: -0.862 local terms energy: -168.394734 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -18.516 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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -295.811604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.811604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.811604 (E_RNA) where: Base-Base interactions energy: -140.891 where: short stacking energy: -85.105 Base-Backbone interact. energy: 0.588 local terms energy: -155.508568 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -235.207791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.207791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.207791 (E_RNA) where: Base-Base interactions energy: -97.165 where: short stacking energy: -68.998 Base-Backbone interact. energy: 0.497 local terms energy: -138.539356 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: 4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -225.054248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.054248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.054248 (E_RNA) where: Base-Base interactions energy: -96.560 where: short stacking energy: -60.027 Base-Backbone interact. energy: 0.747 local terms energy: -129.241403 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -9.188 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -197.299781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.299781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.299781 (E_RNA) where: Base-Base interactions energy: -72.087 where: short stacking energy: -51.235 Base-Backbone interact. energy: -1.421 local terms energy: -123.790858 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: 10.248 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -669.514325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.514325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.514325 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -218.651 Base-Backbone interact. energy: -0.910 local terms energy: -238.216453 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -620.192594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.192594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.192594 (E_RNA) where: Base-Base interactions energy: -390.357 where: short stacking energy: -209.284 Base-Backbone interact. energy: -1.217 local terms energy: -228.619030 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -32.710 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -500.111045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.111045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.111045 (E_RNA) where: Base-Base interactions energy: -283.647 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.713 local terms energy: -215.751061 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -44.790 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -547.354351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.354351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.354351 (E_RNA) where: Base-Base interactions energy: -335.527 where: short stacking energy: -188.136 Base-Backbone interact. energy: -1.436 local terms energy: -210.391046 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -385.848000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.848000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.848000 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -101.845 Base-Backbone interact. energy: -0.492 local terms energy: -177.171262 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -22.852 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: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -326.396846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.396846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.396846 (E_RNA) where: Base-Base interactions energy: -164.306 where: short stacking energy: -107.163 Base-Backbone interact. energy: 1.830 local terms energy: -163.920553 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -13.817 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -295.095308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.095308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.095308 (E_RNA) where: Base-Base interactions energy: -143.032 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.742 local terms energy: -151.320565 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -12.694 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -209.331057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.331057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.331057 (E_RNA) where: Base-Base interactions energy: -56.887 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.033 local terms energy: -152.411076 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -3.162 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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -224.962493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.962493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.962493 (E_RNA) where: Base-Base interactions energy: -90.140 where: short stacking energy: -61.218 Base-Backbone interact. energy: 0.700 local terms energy: -135.522984 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -3.481 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -192.314198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.314198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.314198 (E_RNA) where: Base-Base interactions energy: -65.738 where: short stacking energy: -58.214 Base-Backbone interact. energy: 2.000 local terms energy: -128.575988 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: 4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -658.497222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.497222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.497222 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -206.084 Base-Backbone interact. energy: 0.509 local terms energy: -244.333628 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -65.950 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -603.091342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.091342 (E_RNA) where: Base-Base interactions energy: -366.915 where: short stacking energy: -198.296 Base-Backbone interact. energy: -0.046 local terms energy: -236.130739 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -57.067 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -553.105103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105103 (E_RNA) where: Base-Base interactions energy: -319.553 where: short stacking energy: -161.945 Base-Backbone interact. energy: 0.652 local terms energy: -234.204177 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -54.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -479.709376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.709376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.709376 (E_RNA) where: Base-Base interactions energy: -281.900 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.373 local terms energy: -197.435914 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -23.701 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -372.407718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.407718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.407718 (E_RNA) where: Base-Base interactions energy: -203.462 where: short stacking energy: -108.409 Base-Backbone interact. energy: -0.489 local terms energy: -168.456572 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -338.266378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266378 (E_RNA) where: Base-Base interactions energy: -175.281 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.715 local terms energy: -162.270548 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -298.997383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.997383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.997383 (E_RNA) where: Base-Base interactions energy: -146.741 where: short stacking energy: -95.555 Base-Backbone interact. energy: 2.579 local terms energy: -154.834966 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -21.027 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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -197.432094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.432094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.432094 (E_RNA) where: Base-Base interactions energy: -55.040 where: short stacking energy: -51.887 Base-Backbone interact. energy: -1.412 local terms energy: -140.980548 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -1.922 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -194.575984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.575984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.575984 (E_RNA) where: Base-Base interactions energy: -62.811 where: short stacking energy: -57.893 Base-Backbone interact. energy: -1.489 local terms energy: -130.276288 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: 7.755 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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -181.513601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.513601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.513601 (E_RNA) where: Base-Base interactions energy: -73.212 where: short stacking energy: -48.064 Base-Backbone interact. energy: 0.254 local terms energy: -108.556197 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: 2.477 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -668.196537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.196537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.196537 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -217.610 Base-Backbone interact. energy: -0.239 local terms energy: -237.049838 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -67.830 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -599.307072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307072 (E_RNA) where: Base-Base interactions energy: -368.926 where: short stacking energy: -187.201 Base-Backbone interact. energy: -0.092 local terms energy: -230.288982 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -541.643162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.643162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643162 (E_RNA) where: Base-Base interactions energy: -338.643 where: short stacking energy: -183.706 Base-Backbone interact. energy: -0.001 local terms energy: -202.998982 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -452.150881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.150881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.150881 (E_RNA) where: Base-Base interactions energy: -261.599 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.525 local terms energy: -190.027617 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -37.917 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: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -364.725721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.725721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.725721 (E_RNA) where: Base-Base interactions energy: -192.216 where: short stacking energy: -122.753 Base-Backbone interact. energy: -1.192 local terms energy: -171.318256 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -334.951410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.951410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.951410 (E_RNA) where: Base-Base interactions energy: -166.821 where: short stacking energy: -100.748 Base-Backbone interact. energy: 0.419 local terms energy: -168.548770 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -281.585434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.585434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.585434 (E_RNA) where: Base-Base interactions energy: -121.054 where: short stacking energy: -71.277 Base-Backbone interact. energy: -1.411 local terms energy: -159.119961 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -205.652096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.652096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.652096 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -54.691 Base-Backbone interact. energy: 0.762 local terms energy: -148.615528 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: 3.593 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -201.548975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.548975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.548975 (E_RNA) where: Base-Base interactions energy: -75.993 where: short stacking energy: -67.321 Base-Backbone interact. energy: 1.186 local terms energy: -126.742267 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -185.493106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.493106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.493106 (E_RNA) where: Base-Base interactions energy: -51.797 where: short stacking energy: -43.098 Base-Backbone interact. energy: 0.057 local terms energy: -133.752994 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: 9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -678.295394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.295394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.295394 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -204.543 Base-Backbone interact. energy: 0.624 local terms energy: -251.948231 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -594.351869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.351869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351869 (E_RNA) where: Base-Base interactions energy: -353.493 where: short stacking energy: -195.560 Base-Backbone interact. energy: -0.392 local terms energy: -240.467412 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -493.537373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.537373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.537373 (E_RNA) where: Base-Base interactions energy: -303.813 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.617 local terms energy: -189.106960 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -460.071070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.071070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.071070 (E_RNA) where: Base-Base interactions energy: -281.104 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.680 local terms energy: -178.286872 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -378.902925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.902925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.902925 (E_RNA) where: Base-Base interactions energy: -193.734 where: short stacking energy: -119.208 Base-Backbone interact. energy: -1.410 local terms energy: -183.758701 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -26.144 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -318.839866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.839866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.839866 (E_RNA) where: Base-Base interactions energy: -164.011 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.270 local terms energy: -154.558639 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -21.446 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: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -306.254411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.254411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.254411 (E_RNA) where: Base-Base interactions energy: -161.562 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.449 local terms energy: -144.242621 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -213.937268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.937268 (E_RNA) where: Base-Base interactions energy: -70.439 where: short stacking energy: -60.521 Base-Backbone interact. energy: -0.995 local terms energy: -142.502900 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -209.633597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.633597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.633597 (E_RNA) where: Base-Base interactions energy: -82.794 where: short stacking energy: -54.114 Base-Backbone interact. energy: -0.714 local terms energy: -126.125563 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -0.895 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -183.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.817669 (E_RNA) where: Base-Base interactions energy: -58.023 where: short stacking energy: -46.736 Base-Backbone interact. energy: 0.586 local terms energy: -126.380058 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: 8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -649.882601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.882601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.882601 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -198.926 Base-Backbone interact. energy: -0.711 local terms energy: -234.654483 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -620.016963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.016963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.016963 (E_RNA) where: Base-Base interactions energy: -378.739 where: short stacking energy: -204.122 Base-Backbone interact. energy: -1.000 local terms energy: -240.277793 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -532.764419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.764419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.764419 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.134 local terms energy: -205.676361 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -44.924 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -469.507863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.507863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.507863 (E_RNA) where: Base-Base interactions energy: -277.766 where: short stacking energy: -135.900 Base-Backbone interact. energy: -0.703 local terms energy: -191.038730 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -33.640 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -338.262700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.262700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.262700 (E_RNA) where: Base-Base interactions energy: -182.049 where: short stacking energy: -108.463 Base-Backbone interact. energy: -1.289 local terms energy: -154.925524 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -12.631 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -326.127440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.127440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.127440 (E_RNA) where: Base-Base interactions energy: -154.218 where: short stacking energy: -99.248 Base-Backbone interact. energy: -1.211 local terms energy: -170.697931 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -372.902804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.902804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.902804 (E_RNA) where: Base-Base interactions energy: -215.882 where: short stacking energy: -119.648 Base-Backbone interact. energy: 4.300 local terms energy: -161.320794 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -25.275 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: 183 Temperature: 1.250000 Total energy: -205.162504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.162504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.162504 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -50.279 Base-Backbone interact. energy: -0.473 local terms energy: -135.189105 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -185.996180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.996180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.996180 (E_RNA) where: Base-Base interactions energy: -57.971 where: short stacking energy: -53.212 Base-Backbone interact. energy: -1.215 local terms energy: -126.810397 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -3.654 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -194.504522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.504522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.504522 (E_RNA) where: Base-Base interactions energy: -64.904 where: short stacking energy: -50.974 Base-Backbone interact. energy: 3.221 local terms energy: -132.821242 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: 7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -668.763036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.763036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.763036 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -198.956 Base-Backbone interact. energy: -0.226 local terms energy: -241.180286 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -608.129316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.129316 (E_RNA) where: Base-Base interactions energy: -381.074 where: short stacking energy: -204.713 Base-Backbone interact. energy: -0.336 local terms energy: -226.718502 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -583.407812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.407812 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -182.459 Base-Backbone interact. energy: -0.783 local terms energy: -216.950424 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -50.378 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: 184 Temperature: 1.050000 Total energy: -470.228284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.228284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.228284 (E_RNA) where: Base-Base interactions energy: -277.582 where: short stacking energy: -150.458 Base-Backbone interact. energy: 2.132 local terms energy: -194.778894 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -42.797 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -372.621634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.621634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.621634 (E_RNA) where: Base-Base interactions energy: -185.387 where: short stacking energy: -112.831 Base-Backbone interact. energy: -1.028 local terms energy: -186.206268 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -335.435997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.435997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.435997 (E_RNA) where: Base-Base interactions energy: -161.585 where: short stacking energy: -99.883 Base-Backbone interact. energy: -0.552 local terms energy: -173.299501 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -343.747778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.747778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.747778 (E_RNA) where: Base-Base interactions energy: -182.322 where: short stacking energy: -96.162 Base-Backbone interact. energy: -1.541 local terms energy: -159.884942 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -10.815 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -219.183282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.183282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.183282 (E_RNA) where: Base-Base interactions energy: -84.830 where: short stacking energy: -82.079 Base-Backbone interact. energy: -1.896 local terms energy: -132.457145 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -5.800 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -205.059054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.059054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.059054 (E_RNA) where: Base-Base interactions energy: -76.743 where: short stacking energy: -52.380 Base-Backbone interact. energy: -1.107 local terms energy: -127.209744 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -197.792062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.792062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.792062 (E_RNA) where: Base-Base interactions energy: -77.297 where: short stacking energy: -66.161 Base-Backbone interact. energy: -0.979 local terms energy: -119.515906 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: 9.782 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -675.781649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.781649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.781649 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -221.343 Base-Backbone interact. energy: 0.598 local terms energy: -239.974847 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -612.992995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.992995 (E_RNA) where: Base-Base interactions energy: -385.338 where: short stacking energy: -194.693 Base-Backbone interact. energy: -0.404 local terms energy: -227.250697 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -57.853 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: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -538.653843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.653843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653843 (E_RNA) where: Base-Base interactions energy: -330.334 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.976 local terms energy: -207.343744 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -467.444068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.444068 (E_RNA) where: Base-Base interactions energy: -270.139 where: short stacking energy: -137.925 Base-Backbone interact. energy: 0.158 local terms energy: -197.463270 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -32.107 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -348.316288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.316288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.316288 (E_RNA) where: Base-Base interactions energy: -178.970 where: short stacking energy: -99.486 Base-Backbone interact. energy: 0.264 local terms energy: -169.609767 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -308.244203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.244203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.244203 (E_RNA) where: Base-Base interactions energy: -138.263 where: short stacking energy: -80.205 Base-Backbone interact. energy: -0.625 local terms energy: -169.355547 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -286.700612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.700612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.700612 (E_RNA) where: Base-Base interactions energy: -139.154 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.210 local terms energy: -147.337213 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -208.359047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.359047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.359047 (E_RNA) where: Base-Base interactions energy: -83.061 where: short stacking energy: -56.444 Base-Backbone interact. energy: 0.793 local terms energy: -126.091420 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -191.690926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.690926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.690926 (E_RNA) where: Base-Base interactions energy: -72.805 where: short stacking energy: -56.411 Base-Backbone interact. energy: 0.333 local terms energy: -119.218461 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: 10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -201.193501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.193501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.193501 (E_RNA) where: Base-Base interactions energy: -85.763 where: short stacking energy: -58.346 Base-Backbone interact. energy: 2.700 local terms energy: -118.131088 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -694.522713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.522713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.522713 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -198.169 Base-Backbone interact. energy: 0.689 local terms energy: -253.656879 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -578.768945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.768945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768945 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -170.007 Base-Backbone interact. energy: 0.124 local terms energy: -224.938047 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -510.775410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.775410 (E_RNA) where: Base-Base interactions energy: -312.508 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.835 local terms energy: -197.433113 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -465.383592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.383592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.383592 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.493 local terms energy: -202.872289 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -28.304 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -339.613544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.613544 (E_RNA) where: Base-Base interactions energy: -173.716 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.775 local terms energy: -165.122497 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -14.013 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: 186 Temperature: 1.150000 Total energy: -326.138515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.138515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.138515 (E_RNA) where: Base-Base interactions energy: -171.381 where: short stacking energy: -106.213 Base-Backbone interact. energy: -1.152 local terms energy: -153.606268 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -214.466973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.466973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466973 (E_RNA) where: Base-Base interactions energy: -73.937 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.563 local terms energy: -139.966370 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: 1.364 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -266.027051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.027051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.027051 (E_RNA) where: Base-Base interactions energy: -120.758 where: short stacking energy: -75.093 Base-Backbone interact. energy: -1.204 local terms energy: -144.064920 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -208.579460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.579460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.579460 (E_RNA) where: Base-Base interactions energy: -62.936 where: short stacking energy: -63.636 Base-Backbone interact. energy: -1.778 local terms energy: -143.865812 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: 0.315 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -185.329565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.329565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.329565 (E_RNA) where: Base-Base interactions energy: -70.787 where: short stacking energy: -46.141 Base-Backbone interact. energy: -0.481 local terms energy: -114.062315 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: 12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -676.078138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.078138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.078138 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -200.386 Base-Backbone interact. energy: -0.460 local terms energy: -243.523808 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -583.405760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405760 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -193.195 Base-Backbone interact. energy: -1.136 local terms energy: -223.384954 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -53.227 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: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -523.561975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.561975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561975 (E_RNA) where: Base-Base interactions energy: -320.607 where: short stacking energy: -161.070 Base-Backbone interact. energy: 1.775 local terms energy: -204.730221 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -342.624682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.624682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.624682 (E_RNA) where: Base-Base interactions energy: -175.099 where: short stacking energy: -102.655 Base-Backbone interact. energy: -2.617 local terms energy: -164.909248 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -420.127218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.127218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.127218 (E_RNA) where: Base-Base interactions energy: -242.622 where: short stacking energy: -123.689 Base-Backbone interact. energy: -1.249 local terms energy: -176.255855 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -309.967782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.967782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.967782 (E_RNA) where: Base-Base interactions energy: -157.970 where: short stacking energy: -99.261 Base-Backbone interact. energy: -0.106 local terms energy: -151.892329 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -14.188 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -238.084127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.084127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.084127 (E_RNA) where: Base-Base interactions energy: -78.476 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.411 local terms energy: -159.196992 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -273.531461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.531461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.531461 (E_RNA) where: Base-Base interactions energy: -136.602 where: short stacking energy: -71.738 Base-Backbone interact. energy: -1.886 local terms energy: -135.043646 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -202.814696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.814696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.814696 (E_RNA) where: Base-Base interactions energy: -80.342 where: short stacking energy: -59.660 Base-Backbone interact. energy: 1.886 local terms energy: -124.358798 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -176.157777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.157777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.157777 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -45.429 Base-Backbone interact. energy: -0.550 local terms energy: -124.406800 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: 4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -681.552788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.552788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.552788 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -208.009 Base-Backbone interact. energy: -0.218 local terms energy: -250.936508 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -569.905126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905126 (E_RNA) where: Base-Base interactions energy: -328.224 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.717 local terms energy: -240.963640 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -516.294263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.294263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.294263 (E_RNA) where: Base-Base interactions energy: -311.910 where: short stacking energy: -151.937 Base-Backbone interact. energy: -1.012 local terms energy: -203.372326 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -350.206908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.206908 (E_RNA) where: Base-Base interactions energy: -181.314 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.644 local terms energy: -168.249550 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -18.038 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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -451.071219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.071219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.071219 (E_RNA) where: Base-Base interactions energy: -264.475 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.129 local terms energy: -186.467175 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -25.486 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -309.045873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.045873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.045873 (E_RNA) where: Base-Base interactions energy: -147.303 where: short stacking energy: -85.065 Base-Backbone interact. energy: 5.691 local terms energy: -167.433490 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -24.215 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -311.200028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.200028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.200028 (E_RNA) where: Base-Base interactions energy: -149.191 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.755 local terms energy: -161.253755 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -12.885 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -219.683399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.683399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.683399 (E_RNA) where: Base-Base interactions energy: -65.290 where: short stacking energy: -49.008 Base-Backbone interact. energy: 6.419 local terms energy: -160.812297 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -196.500388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.500388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.500388 (E_RNA) where: Base-Base interactions energy: -58.554 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.136 local terms energy: -137.810629 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -178.582596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.582596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.582596 (E_RNA) where: Base-Base interactions energy: -50.472 where: short stacking energy: -46.583 Base-Backbone interact. energy: -1.357 local terms energy: -126.753710 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: 8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -674.896327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.896327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.896327 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -205.956 Base-Backbone interact. energy: -1.304 local terms energy: -243.655148 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -63.384 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -577.692950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.692950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692950 (E_RNA) where: Base-Base interactions energy: -351.796 where: short stacking energy: -184.804 Base-Backbone interact. energy: 0.374 local terms energy: -226.270884 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -501.023377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.023377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.023377 (E_RNA) where: Base-Base interactions energy: -299.300 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.392 local terms energy: -201.331418 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -502.816377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.816377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816377 (E_RNA) where: Base-Base interactions energy: -309.396 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.591 local terms energy: -192.828684 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -44.463 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -380.139145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.139145 (E_RNA) where: Base-Base interactions energy: -196.535 where: short stacking energy: -108.226 Base-Backbone interact. energy: 0.713 local terms energy: -184.317558 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -336.005693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.005693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.005693 (E_RNA) where: Base-Base interactions energy: -165.110 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.296 local terms energy: -170.600102 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -16.037 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -303.685749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.685749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.685749 (E_RNA) where: Base-Base interactions energy: -155.495 where: short stacking energy: -83.912 Base-Backbone interact. energy: 0.117 local terms energy: -148.307226 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -8.261 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -219.725375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.725375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.725375 (E_RNA) where: Base-Base interactions energy: -83.830 where: short stacking energy: -66.638 Base-Backbone interact. energy: 0.268 local terms energy: -136.162954 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -207.251689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.251689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.251689 (E_RNA) where: Base-Base interactions energy: -62.742 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.016 local terms energy: -144.493428 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: 1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -186.344950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.344950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.344950 (E_RNA) where: Base-Base interactions energy: -50.956 where: short stacking energy: -43.336 Base-Backbone interact. energy: -1.404 local terms energy: -133.984245 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -3.157 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -665.243510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.243510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.243510 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -206.339 Base-Backbone interact. energy: 1.064 local terms energy: -255.346974 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -576.423170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423170 (E_RNA) where: Base-Base interactions energy: -347.572 where: short stacking energy: -176.336 Base-Backbone interact. energy: 0.030 local terms energy: -228.881667 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -55.598 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -525.774531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774531 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.124 local terms energy: -214.029277 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -505.280957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.280957 (E_RNA) where: Base-Base interactions energy: -297.761 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.418 local terms energy: -207.101784 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -370.827965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.827965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.827965 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -115.700 Base-Backbone interact. energy: 0.815 local terms energy: -174.031238 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -323.835546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.835546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.835546 (E_RNA) where: Base-Base interactions energy: -134.856 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.344 local terms energy: -188.635594 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -23.742 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -331.772188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.772188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.772188 (E_RNA) where: Base-Base interactions energy: -163.827 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.718 local terms energy: -167.226948 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -16.378 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: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -202.513718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.513718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.513718 (E_RNA) where: Base-Base interactions energy: -73.333 where: short stacking energy: -66.316 Base-Backbone interact. energy: -1.180 local terms energy: -128.000629 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: 0.507 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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -183.760345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.760345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.760345 (E_RNA) where: Base-Base interactions energy: -49.882 where: short stacking energy: -49.677 Base-Backbone interact. energy: 0.360 local terms energy: -134.238263 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: 6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -165.428370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.428370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.428370 (E_RNA) where: Base-Base interactions energy: -46.234 where: short stacking energy: -37.559 Base-Backbone interact. energy: -1.431 local terms energy: -117.763467 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -662.489428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.489428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.489428 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -202.959 Base-Backbone interact. energy: -1.029 local terms energy: -243.542579 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -66.319 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: 191 Temperature: 0.950000 Total energy: -583.276192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276192 (E_RNA) where: Base-Base interactions energy: -365.827 where: short stacking energy: -202.884 Base-Backbone interact. energy: 1.163 local terms energy: -218.611293 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -68.040 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -542.220405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220405 (E_RNA) where: Base-Base interactions energy: -326.611 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.898 local terms energy: -214.711235 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -456.087580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.087580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.087580 (E_RNA) where: Base-Base interactions energy: -269.592 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.134 local terms energy: -186.361474 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -346.137041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.137041 (E_RNA) where: Base-Base interactions energy: -168.376 where: short stacking energy: -108.768 Base-Backbone interact. energy: -1.380 local terms energy: -176.381080 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -350.964564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.964564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.964564 (E_RNA) where: Base-Base interactions energy: -177.590 where: short stacking energy: -92.496 Base-Backbone interact. energy: -1.083 local terms energy: -172.292281 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -20.993 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: 191 Temperature: 1.200000 Total energy: -321.636157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.636157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.636157 (E_RNA) where: Base-Base interactions energy: -160.648 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.633 local terms energy: -160.355001 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -218.152501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.152501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.152501 (E_RNA) where: Base-Base interactions energy: -73.923 where: short stacking energy: -67.469 Base-Backbone interact. energy: 1.164 local terms energy: -145.394202 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -218.264804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.264804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.264804 (E_RNA) where: Base-Base interactions energy: -90.414 where: short stacking energy: -56.793 Base-Backbone interact. energy: -1.840 local terms energy: -126.010664 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: 5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -185.350859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.350859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.350859 (E_RNA) where: Base-Base interactions energy: -57.382 where: short stacking energy: -51.172 Base-Backbone interact. energy: -0.661 local terms energy: -127.307088 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: 2.762 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -664.923183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.923183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.923183 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -200.470 Base-Backbone interact. energy: -0.177 local terms energy: -254.975216 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -558.680290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.680290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.680290 (E_RNA) where: Base-Base interactions energy: -337.964 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.549 local terms energy: -220.167257 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -60.320 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -532.208400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.208400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.208400 (E_RNA) where: Base-Base interactions energy: -321.452 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.127 local terms energy: -210.629206 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -470.647163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.647163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.647163 (E_RNA) where: Base-Base interactions energy: -274.570 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.477 local terms energy: -195.599849 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -357.451482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.451482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.451482 (E_RNA) where: Base-Base interactions energy: -178.350 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.104 local terms energy: -178.997417 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -17.781 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -314.547019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.547019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547019 (E_RNA) where: Base-Base interactions energy: -152.297 where: short stacking energy: -89.689 Base-Backbone interact. energy: -0.135 local terms energy: -162.114985 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -293.400248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.400248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.400248 (E_RNA) where: Base-Base interactions energy: -130.904 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.229 local terms energy: -162.267130 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -216.177176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.177176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.177176 (E_RNA) where: Base-Base interactions energy: -71.990 where: short stacking energy: -63.828 Base-Backbone interact. energy: 0.301 local terms energy: -144.487972 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -203.822150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.822150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.822150 (E_RNA) where: Base-Base interactions energy: -63.394 where: short stacking energy: -54.325 Base-Backbone interact. energy: -0.193 local terms energy: -140.234815 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: 4.028 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -178.594457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.594457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.594457 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -51.572 Base-Backbone interact. energy: 0.754 local terms energy: -121.074645 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: 7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -682.890031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.890031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.890031 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -226.262 Base-Backbone interact. energy: -0.310 local terms energy: -252.794578 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -73.764 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -583.346259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346259 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -201.867 Base-Backbone interact. energy: -0.133 local terms energy: -231.394530 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -68.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -553.623624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623624 (E_RNA) where: Base-Base interactions energy: -336.015 where: short stacking energy: -171.775 Base-Backbone interact. energy: 1.175 local terms energy: -218.783857 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -32.019 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -460.683721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.683721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.683721 (E_RNA) where: Base-Base interactions energy: -273.411 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.424 local terms energy: -186.849198 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -35.844 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: 193 Temperature: 1.100000 Total energy: -404.109617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.109617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.109617 (E_RNA) where: Base-Base interactions energy: -215.806 where: short stacking energy: -128.331 Base-Backbone interact. energy: -0.391 local terms energy: -187.913173 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -315.600197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.600197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.600197 (E_RNA) where: Base-Base interactions energy: -150.124 where: short stacking energy: -106.912 Base-Backbone interact. energy: -1.200 local terms energy: -164.276726 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -280.248920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.248920 (E_RNA) where: Base-Base interactions energy: -137.879 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.775 local terms energy: -141.594816 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -205.794888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.794888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.794888 (E_RNA) where: Base-Base interactions energy: -70.838 where: short stacking energy: -70.838 Base-Backbone interact. energy: -0.435 local terms energy: -134.522415 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -190.583955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.583955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.583955 (E_RNA) where: Base-Base interactions energy: -62.099 where: short stacking energy: -59.426 Base-Backbone interact. energy: -0.898 local terms energy: -127.586215 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: 3.685 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -188.719470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.719470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.719470 (E_RNA) where: Base-Base interactions energy: -46.714 where: short stacking energy: -45.247 Base-Backbone interact. energy: 0.334 local terms energy: -142.339402 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: 8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -662.469068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.469068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.469068 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -201.040 Base-Backbone interact. energy: -0.244 local terms energy: -235.292206 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.202201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202201 (E_RNA) where: Base-Base interactions energy: -353.660 where: short stacking energy: -208.516 Base-Backbone interact. energy: -0.072 local terms energy: -242.470988 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -67.254 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -535.875408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.875408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.875408 (E_RNA) where: Base-Base interactions energy: -316.126 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.057 local terms energy: -219.692409 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -424.010139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.010139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.010139 (E_RNA) where: Base-Base interactions energy: -231.480 where: short stacking energy: -104.739 Base-Backbone interact. energy: -1.216 local terms energy: -191.313338 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -25.234 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -401.508733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.508733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.508733 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -123.175 Base-Backbone interact. energy: 1.047 local terms energy: -183.850519 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -349.170349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.170349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.170349 (E_RNA) where: Base-Base interactions energy: -177.676 where: short stacking energy: -95.854 Base-Backbone interact. energy: -1.386 local terms energy: -170.107917 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -315.294426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.294426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.294426 (E_RNA) where: Base-Base interactions energy: -160.326 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.659 local terms energy: -154.309352 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -19.646 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -214.246468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.246468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.246468 (E_RNA) where: Base-Base interactions energy: -80.527 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.872 local terms energy: -132.847276 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -218.629864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.629864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.629864 (E_RNA) where: Base-Base interactions energy: -83.601 where: short stacking energy: -83.601 Base-Backbone interact. energy: 1.602 local terms energy: -136.630592 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -188.336341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.336341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.336341 (E_RNA) where: Base-Base interactions energy: -67.419 where: short stacking energy: -56.953 Base-Backbone interact. energy: 0.419 local terms energy: -121.336320 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -666.390448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.390448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.390448 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -190.417 Base-Backbone interact. energy: 0.138 local terms energy: -250.858928 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -593.801076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.801076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801076 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -201.130 Base-Backbone interact. energy: -0.911 local terms energy: -224.196757 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -536.445194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.445194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.445194 (E_RNA) where: Base-Base interactions energy: -318.771 where: short stacking energy: -166.548 Base-Backbone interact. energy: 0.073 local terms energy: -217.746942 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -474.143728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.143728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.143728 (E_RNA) where: Base-Base interactions energy: -289.305 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.700 local terms energy: -184.139101 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -410.370941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.370941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.370941 (E_RNA) where: Base-Base interactions energy: -221.132 where: short stacking energy: -127.423 Base-Backbone interact. energy: -0.240 local terms energy: -188.998544 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -346.914707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.914707 (E_RNA) where: Base-Base interactions energy: -192.032 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.374 local terms energy: -154.508802 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -282.344799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.344799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.344799 (E_RNA) where: Base-Base interactions energy: -133.988 where: short stacking energy: -73.990 Base-Backbone interact. energy: 1.595 local terms energy: -149.952020 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -218.100792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.100792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.100792 (E_RNA) where: Base-Base interactions energy: -79.717 where: short stacking energy: -76.197 Base-Backbone interact. energy: -0.670 local terms energy: -137.713947 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -3.358 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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -202.541348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.541348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.541348 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -51.739 Base-Backbone interact. energy: -0.857 local terms energy: -134.223230 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -3.412 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -175.335141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.335141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.335141 (E_RNA) where: Base-Base interactions energy: -54.466 where: short stacking energy: -37.131 Base-Backbone interact. energy: -0.720 local terms energy: -120.148507 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -678.817582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.817582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.817582 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -206.634 Base-Backbone interact. energy: -0.643 local terms energy: -243.075744 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -584.691124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.691124 (E_RNA) where: Base-Base interactions energy: -356.104 where: short stacking energy: -188.083 Base-Backbone interact. energy: -0.522 local terms energy: -228.065160 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -558.594873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594873 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.237 local terms energy: -223.599387 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -466.521682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.521682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.521682 (E_RNA) where: Base-Base interactions energy: -276.909 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.956 local terms energy: -188.656300 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -368.902670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.902670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.902670 (E_RNA) where: Base-Base interactions energy: -171.980 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.277 local terms energy: -196.644861 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -358.985795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.985795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.985795 (E_RNA) where: Base-Base interactions energy: -174.579 where: short stacking energy: -109.910 Base-Backbone interact. energy: 1.097 local terms energy: -185.503494 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -317.664471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.664471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.664471 (E_RNA) where: Base-Base interactions energy: -150.769 where: short stacking energy: -88.312 Base-Backbone interact. energy: -0.466 local terms energy: -166.429089 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -231.367122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.367122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.367122 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -69.915 Base-Backbone interact. energy: -1.501 local terms energy: -146.131606 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -8.875 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: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -213.561762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.561762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.561762 (E_RNA) where: Base-Base interactions energy: -74.102 where: short stacking energy: -54.892 Base-Backbone interact. energy: -0.202 local terms energy: -139.258075 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -4.990 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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -181.238932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.238932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.238932 (E_RNA) where: Base-Base interactions energy: -48.992 where: short stacking energy: -35.940 Base-Backbone interact. energy: -1.538 local terms energy: -130.708393 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: 5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -676.855744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.855744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.855744 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -197.379 Base-Backbone interact. energy: 0.177 local terms energy: -241.043572 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -66.813 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: 197 Temperature: 0.950000 Total energy: -577.679074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679074 (E_RNA) where: Base-Base interactions energy: -350.303 where: short stacking energy: -182.393 Base-Backbone interact. energy: -0.149 local terms energy: -227.227458 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -61.030 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: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -532.711150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711150 (E_RNA) where: Base-Base interactions energy: -306.328 where: short stacking energy: -155.002 Base-Backbone interact. energy: -1.315 local terms energy: -225.067753 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -56.073 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -472.787542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.787542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.787542 (E_RNA) where: Base-Base interactions energy: -270.153 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.327 local terms energy: -202.306727 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -35.860 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -346.066338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.066338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.066338 (E_RNA) where: Base-Base interactions energy: -184.782 where: short stacking energy: -105.132 Base-Backbone interact. energy: 1.657 local terms energy: -162.941666 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -331.360526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.360526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.360526 (E_RNA) where: Base-Base interactions energy: -149.397 where: short stacking energy: -96.701 Base-Backbone interact. energy: -0.978 local terms energy: -180.985585 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -286.200836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.200836 (E_RNA) where: Base-Base interactions energy: -144.422 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.529 local terms energy: -141.250233 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -4.153 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -225.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.723985 (E_RNA) where: Base-Base interactions energy: -85.531 where: short stacking energy: -69.086 Base-Backbone interact. energy: -2.407 local terms energy: -137.785540 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -0.900 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: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -198.073519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.073519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.073519 (E_RNA) where: Base-Base interactions energy: -54.939 where: short stacking energy: -41.306 Base-Backbone interact. energy: -1.501 local terms energy: -141.633968 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -177.573129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.573129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.573129 (E_RNA) where: Base-Base interactions energy: -57.697 where: short stacking energy: -54.523 Base-Backbone interact. energy: -0.693 local terms energy: -119.183227 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: 16.604 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -659.281000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.281000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.281000 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -188.621 Base-Backbone interact. energy: -0.652 local terms energy: -233.852311 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -59.541 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -569.907286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.907286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.907286 (E_RNA) where: Base-Base interactions energy: -342.458 where: short stacking energy: -184.524 Base-Backbone interact. energy: -0.071 local terms energy: -227.378121 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -57.343 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -543.291783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.291783 (E_RNA) where: Base-Base interactions energy: -324.052 where: short stacking energy: -176.048 Base-Backbone interact. energy: -0.129 local terms energy: -219.110738 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -52.137 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -445.800869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.800869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.800869 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -134.330 Base-Backbone interact. energy: -1.152 local terms energy: -177.429652 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -328.467290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.467290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.467290 (E_RNA) where: Base-Base interactions energy: -154.342 where: short stacking energy: -94.801 Base-Backbone interact. energy: -1.015 local terms energy: -173.110154 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -12.987 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -385.584964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.584964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.584964 (E_RNA) where: Base-Base interactions energy: -214.038 where: short stacking energy: -115.576 Base-Backbone interact. energy: 2.394 local terms energy: -173.941517 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -291.820241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.820241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.820241 (E_RNA) where: Base-Base interactions energy: -153.201 where: short stacking energy: -91.546 Base-Backbone interact. energy: -0.818 local terms energy: -137.801798 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -4.449 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -220.377143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377143 (E_RNA) where: Base-Base interactions energy: -82.192 where: short stacking energy: -64.307 Base-Backbone interact. energy: 0.543 local terms energy: -138.728094 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -19.364 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -186.872701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.872701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872701 (E_RNA) where: Base-Base interactions energy: -56.631 where: short stacking energy: -31.320 Base-Backbone interact. energy: -1.200 local terms energy: -129.041486 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: 3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -205.798362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.798362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.798362 (E_RNA) where: Base-Base interactions energy: -76.427 where: short stacking energy: -75.214 Base-Backbone interact. energy: 0.756 local terms energy: -130.128140 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -687.019459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.019459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.019459 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -232.128 Base-Backbone interact. energy: 0.521 local terms energy: -245.215989 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -571.369509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369509 (E_RNA) where: Base-Base interactions energy: -340.555 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.058 local terms energy: -230.756125 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -503.462223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.462223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462223 (E_RNA) where: Base-Base interactions energy: -313.802 where: short stacking energy: -157.543 Base-Backbone interact. energy: 1.488 local terms energy: -191.147578 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -39.657 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -471.076542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.076542 (E_RNA) where: Base-Base interactions energy: -269.730 where: short stacking energy: -144.772 Base-Backbone interact. energy: 0.013 local terms energy: -201.359675 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -339.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.522883 (E_RNA) where: Base-Base interactions energy: -184.544 where: short stacking energy: -92.270 Base-Backbone interact. energy: -1.507 local terms energy: -153.472351 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -382.565676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.565676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.565676 (E_RNA) where: Base-Base interactions energy: -211.618 where: short stacking energy: -104.620 Base-Backbone interact. energy: 1.464 local terms energy: -172.411339 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -20.511 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -289.763372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.763372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.763372 (E_RNA) where: Base-Base interactions energy: -134.406 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.650 local terms energy: -154.706959 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -221.780889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.780889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.780889 (E_RNA) where: Base-Base interactions energy: -66.881 where: short stacking energy: -51.655 Base-Backbone interact. energy: -1.165 local terms energy: -153.734702 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -194.871773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.871773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.871773 (E_RNA) where: Base-Base interactions energy: -70.428 where: short stacking energy: -58.968 Base-Backbone interact. energy: -0.460 local terms energy: -123.983363 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -189.165450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.165450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.165450 (E_RNA) where: Base-Base interactions energy: -61.976 where: short stacking energy: -48.469 Base-Backbone interact. energy: -1.202 local terms energy: -125.987326 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -4.984 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -677.395879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.395879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.395879 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -213.193 Base-Backbone interact. energy: 2.619 local terms energy: -254.185414 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -67.705 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: 200 Temperature: 0.950000 Total energy: -571.224495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224495 (E_RNA) where: Base-Base interactions energy: -347.168 where: short stacking energy: -182.983 Base-Backbone interact. energy: 0.569 local terms energy: -224.624629 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -56.395 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -476.576545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576545 (E_RNA) where: Base-Base interactions energy: -281.914 where: short stacking energy: -144.716 Base-Backbone interact. energy: 1.092 local terms energy: -195.754540 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -479.346900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.346900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.346900 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -142.993 Base-Backbone interact. energy: -0.474 local terms energy: -205.507389 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -418.743138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.743138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.743138 (E_RNA) where: Base-Base interactions energy: -221.899 where: short stacking energy: -121.491 Base-Backbone interact. energy: 0.282 local terms energy: -197.126260 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -305.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.369828 (E_RNA) where: Base-Base interactions energy: -142.216 where: short stacking energy: -95.573 Base-Backbone interact. energy: -0.615 local terms energy: -162.539101 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -363.562832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.562832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.562832 (E_RNA) where: Base-Base interactions energy: -203.321 where: short stacking energy: -110.089 Base-Backbone interact. energy: 0.346 local terms energy: -160.587619 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -18.618 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -224.455860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.455860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.455860 (E_RNA) where: Base-Base interactions energy: -83.815 where: short stacking energy: -64.327 Base-Backbone interact. energy: 0.107 local terms energy: -140.748309 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -183.595325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.595325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.595325 (E_RNA) where: Base-Base interactions energy: -44.020 where: short stacking energy: -42.589 Base-Backbone interact. energy: 1.582 local terms energy: -141.157760 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: 2.104 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: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -202.086400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.086400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.086400 (E_RNA) where: Base-Base interactions energy: -62.283 where: short stacking energy: -48.683 Base-Backbone interact. energy: -0.366 local terms energy: -139.437525 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -679.810831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.810831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.810831 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -213.061 Base-Backbone interact. energy: -0.211 local terms energy: -240.858346 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -70.582 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -587.298905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298905 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -185.536 Base-Backbone interact. energy: 1.535 local terms energy: -220.743178 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -31.944 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -445.208514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.208514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.208514 (E_RNA) where: Base-Base interactions energy: -248.765 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.519 local terms energy: -195.925099 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -33.315 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -510.529482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.529482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529482 (E_RNA) where: Base-Base interactions energy: -304.434 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.807 local terms energy: -205.288539 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -407.653652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.653652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.653652 (E_RNA) where: Base-Base interactions energy: -230.308 where: short stacking energy: -130.769 Base-Backbone interact. energy: 0.552 local terms energy: -177.898206 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -358.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.506782 (E_RNA) where: Base-Base interactions energy: -185.218 where: short stacking energy: -98.559 Base-Backbone interact. energy: 2.356 local terms energy: -175.645418 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -342.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.214697 (E_RNA) where: Base-Base interactions energy: -178.484 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.758 local terms energy: -162.972570 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -215.175883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.175883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.175883 (E_RNA) where: Base-Base interactions energy: -74.543 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.073 local terms energy: -140.559454 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.347 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -204.321462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.321462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.321462 (E_RNA) where: Base-Base interactions energy: -74.739 where: short stacking energy: -49.270 Base-Backbone interact. energy: -0.937 local terms energy: -128.645555 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -175.681050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.681050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.681050 (E_RNA) where: Base-Base interactions energy: -59.874 where: short stacking energy: -48.136 Base-Backbone interact. energy: 1.625 local terms energy: -117.432531 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -690.042246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.042246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.042246 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -224.537 Base-Backbone interact. energy: 0.064 local terms energy: -246.004571 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -569.256625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256625 (E_RNA) where: Base-Base interactions energy: -339.411 where: short stacking energy: -164.153 Base-Backbone interact. energy: 0.884 local terms energy: -230.729705 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -525.088388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.088388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.088388 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -163.659 Base-Backbone interact. energy: -1.016 local terms energy: -204.120418 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -419.939736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.939736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.939736 (E_RNA) where: Base-Base interactions energy: -233.106 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.537 local terms energy: -186.296603 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -27.328 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -401.459025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.459025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.459025 (E_RNA) where: Base-Base interactions energy: -226.716 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.339 local terms energy: -174.403422 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -28.806 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -302.359626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.359626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.359626 (E_RNA) where: Base-Base interactions energy: -142.845 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.595 local terms energy: -158.919854 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -339.786340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.786340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.786340 (E_RNA) where: Base-Base interactions energy: -184.381 where: short stacking energy: -88.617 Base-Backbone interact. energy: 1.066 local terms energy: -156.471511 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -216.985280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.985280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.985280 (E_RNA) where: Base-Base interactions energy: -71.832 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.231 local terms energy: -144.922222 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -219.791481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.791481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.791481 (E_RNA) where: Base-Base interactions energy: -67.634 where: short stacking energy: -58.227 Base-Backbone interact. energy: -1.373 local terms energy: -150.784616 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -191.837672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.837672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.837672 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -51.686 Base-Backbone interact. energy: -1.149 local terms energy: -122.147978 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: 6.670 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -663.927321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.927321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.927321 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -211.167 Base-Backbone interact. energy: -0.181 local terms energy: -242.985178 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -567.135719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135719 (E_RNA) where: Base-Base interactions energy: -346.800 where: short stacking energy: -181.670 Base-Backbone interact. energy: -1.727 local terms energy: -218.608792 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -52.573 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -534.289559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289559 (E_RNA) where: Base-Base interactions energy: -331.917 where: short stacking energy: -160.952 Base-Backbone interact. energy: 2.202 local terms energy: -204.575077 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -425.354840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.354840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.354840 (E_RNA) where: Base-Base interactions energy: -243.054 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.351 local terms energy: -181.950173 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -408.824811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.824811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.824811 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.377 local terms energy: -175.813271 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -339.917619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.917619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.917619 (E_RNA) where: Base-Base interactions energy: -179.254 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.249 local terms energy: -160.414484 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -299.455929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.455929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.455929 (E_RNA) where: Base-Base interactions energy: -148.856 where: short stacking energy: -98.869 Base-Backbone interact. energy: 2.473 local terms energy: -153.073372 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -214.457200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.457200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.457200 (E_RNA) where: Base-Base interactions energy: -78.472 where: short stacking energy: -72.053 Base-Backbone interact. energy: 2.054 local terms energy: -138.038770 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -197.765530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.765530 (E_RNA) where: Base-Base interactions energy: -74.087 where: short stacking energy: -68.867 Base-Backbone interact. energy: -1.227 local terms energy: -122.451228 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -179.816166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.816166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.816166 (E_RNA) where: Base-Base interactions energy: -43.993 where: short stacking energy: -37.132 Base-Backbone interact. energy: 3.239 local terms energy: -139.062216 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: 7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -664.076379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.076379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.076379 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -197.438 Base-Backbone interact. energy: 2.051 local terms energy: -242.946620 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -64.826 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -564.223814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223814 (E_RNA) where: Base-Base interactions energy: -338.979 where: short stacking energy: -183.415 Base-Backbone interact. energy: -0.698 local terms energy: -224.546266 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -31.467 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -541.063026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.063026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.063026 (E_RNA) where: Base-Base interactions energy: -320.324 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.178 local terms energy: -220.560623 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -463.163649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.163649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.163649 (E_RNA) where: Base-Base interactions energy: -262.451 where: short stacking energy: -152.695 Base-Backbone interact. energy: -1.187 local terms energy: -199.525927 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -400.885292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.885292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.885292 (E_RNA) where: Base-Base interactions energy: -225.907 where: short stacking energy: -126.615 Base-Backbone interact. energy: 2.118 local terms energy: -177.096120 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -335.552181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.552181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.552181 (E_RNA) where: Base-Base interactions energy: -169.728 where: short stacking energy: -86.918 Base-Backbone interact. energy: -0.354 local terms energy: -165.470437 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -10.238 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -296.577692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.577692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.577692 (E_RNA) where: Base-Base interactions energy: -140.703 where: short stacking energy: -89.533 Base-Backbone interact. energy: -1.153 local terms energy: -154.721185 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -17.499 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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -201.158180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.158180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.158180 (E_RNA) where: Base-Base interactions energy: -63.911 where: short stacking energy: -57.174 Base-Backbone interact. energy: -0.465 local terms energy: -136.782350 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -202.605486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.605486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.605486 (E_RNA) where: Base-Base interactions energy: -81.352 where: short stacking energy: -51.272 Base-Backbone interact. energy: -0.350 local terms energy: -120.902746 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -8.402 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -178.231395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.231395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.231395 (E_RNA) where: Base-Base interactions energy: -52.272 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.383 local terms energy: -125.576216 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -672.860885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.860885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.860885 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -222.087 Base-Backbone interact. energy: -0.109 local terms energy: -235.154093 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -69.343 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -561.658684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.658684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658684 (E_RNA) where: Base-Base interactions energy: -333.304 where: short stacking energy: -185.810 Base-Backbone interact. energy: -0.205 local terms energy: -228.149123 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -544.901851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.901851 (E_RNA) where: Base-Base interactions energy: -333.232 where: short stacking energy: -153.463 Base-Backbone interact. energy: -1.005 local terms energy: -210.665000 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -38.840 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -459.737196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.737196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.737196 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -147.235 Base-Backbone interact. energy: -2.094 local terms energy: -191.319629 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -426.214312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.214312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.214312 (E_RNA) where: Base-Base interactions energy: -243.645 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.123 local terms energy: -182.446037 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -337.747311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.747311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.747311 (E_RNA) where: Base-Base interactions energy: -188.445 where: short stacking energy: -103.132 Base-Backbone interact. energy: 0.405 local terms energy: -149.706926 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -11.174 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -314.460543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.460543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.460543 (E_RNA) where: Base-Base interactions energy: -148.748 where: short stacking energy: -76.013 Base-Backbone interact. energy: -1.010 local terms energy: -164.702078 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -221.884363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.884363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.884363 (E_RNA) where: Base-Base interactions energy: -89.849 where: short stacking energy: -62.751 Base-Backbone interact. energy: -2.733 local terms energy: -129.303082 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: 2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -208.081469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.081469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.081469 (E_RNA) where: Base-Base interactions energy: -72.042 where: short stacking energy: -56.192 Base-Backbone interact. energy: -1.372 local terms energy: -134.667758 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: 1.314 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -186.506471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.506471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.506471 (E_RNA) where: Base-Base interactions energy: -62.027 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.135 local terms energy: -124.343843 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -685.327915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.327915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.327915 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -212.494 Base-Backbone interact. energy: -0.283 local terms energy: -247.821143 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -68.983 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: 206 Temperature: 0.950000 Total energy: -571.149438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149438 (E_RNA) where: Base-Base interactions energy: -344.482 where: short stacking energy: -190.352 Base-Backbone interact. energy: -0.538 local terms energy: -226.129891 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -555.723545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723545 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -175.612 Base-Backbone interact. energy: -0.494 local terms energy: -205.749298 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -50.605 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -451.802521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.802521 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.868 local terms energy: -185.619784 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -30.009 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -416.223695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.223695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.223695 (E_RNA) where: Base-Base interactions energy: -234.803 where: short stacking energy: -121.257 Base-Backbone interact. energy: -0.608 local terms energy: -180.812674 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -334.487822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.487822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.487822 (E_RNA) where: Base-Base interactions energy: -164.330 where: short stacking energy: -97.009 Base-Backbone interact. energy: -1.153 local terms energy: -169.005202 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -7.471 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -237.790929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.790929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.790929 (E_RNA) where: Base-Base interactions energy: -96.399 where: short stacking energy: -84.797 Base-Backbone interact. energy: 1.217 local terms energy: -142.609018 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -6.965 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: 206 Temperature: 1.250000 Total energy: -301.954054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.954054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.954054 (E_RNA) where: Base-Base interactions energy: -152.573 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.995 local terms energy: -148.386326 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -203.584514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.584514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.584514 (E_RNA) where: Base-Base interactions energy: -70.193 where: short stacking energy: -56.471 Base-Backbone interact. energy: -1.603 local terms energy: -131.788060 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: 3.164 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -199.444283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.444283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.444283 (E_RNA) where: Base-Base interactions energy: -76.187 where: short stacking energy: -41.203 Base-Backbone interact. energy: 1.008 local terms energy: -124.264763 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: 10.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -669.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.235628 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -207.593 Base-Backbone interact. energy: -1.682 local terms energy: -243.661662 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -68.275 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -554.616836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.616836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616836 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.347 local terms energy: -218.132157 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -49.636 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: 207 Temperature: 1.000000 Total energy: -533.245390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.245390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245390 (E_RNA) where: Base-Base interactions energy: -317.984 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.553 local terms energy: -214.708777 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -419.070438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.070438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.070438 (E_RNA) where: Base-Base interactions energy: -237.777 where: short stacking energy: -136.091 Base-Backbone interact. energy: 0.043 local terms energy: -181.336810 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -440.328912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.328912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.328912 (E_RNA) where: Base-Base interactions energy: -249.970 where: short stacking energy: -126.129 Base-Backbone interact. energy: -1.061 local terms energy: -189.297822 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -338.026456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.026456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.026456 (E_RNA) where: Base-Base interactions energy: -179.273 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.603 local terms energy: -158.149847 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -228.139970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.139970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.139970 (E_RNA) where: Base-Base interactions energy: -95.251 where: short stacking energy: -58.464 Base-Backbone interact. energy: 3.497 local terms energy: -136.385953 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: 6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -271.511112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.511112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.511112 (E_RNA) where: Base-Base interactions energy: -127.721 where: short stacking energy: -78.375 Base-Backbone interact. energy: -0.918 local terms energy: -142.871894 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -12.536 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: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -203.742017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.742017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.742017 (E_RNA) where: Base-Base interactions energy: -70.102 where: short stacking energy: -47.238 Base-Backbone interact. energy: -0.452 local terms energy: -133.187987 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -240.215778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.215778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.215778 (E_RNA) where: Base-Base interactions energy: -91.515 where: short stacking energy: -57.324 Base-Backbone interact. energy: -0.448 local terms energy: -148.253424 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -677.428699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.428699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.428699 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -229.812 Base-Backbone interact. energy: -0.481 local terms energy: -248.683041 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -571.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560097 (E_RNA) where: Base-Base interactions energy: -342.572 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.318 local terms energy: -228.669627 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -542.583951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.583951 (E_RNA) where: Base-Base interactions energy: -315.167 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.413 local terms energy: -227.003992 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -53.137 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -407.105311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.105311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.105311 (E_RNA) where: Base-Base interactions energy: -226.012 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.539 local terms energy: -180.554122 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -482.901952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.901952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.901952 (E_RNA) where: Base-Base interactions energy: -281.107 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.666 local terms energy: -201.129097 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -342.737379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737379 (E_RNA) where: Base-Base interactions energy: -169.827 where: short stacking energy: -101.229 Base-Backbone interact. energy: -0.777 local terms energy: -172.133441 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -295.415928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.415928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.415928 (E_RNA) where: Base-Base interactions energy: -145.959 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.707 local terms energy: -148.749162 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -207.869268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.869268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.869268 (E_RNA) where: Base-Base interactions energy: -65.022 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.193 local terms energy: -142.654852 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -3.562 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: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -202.864313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.864313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.864313 (E_RNA) where: Base-Base interactions energy: -62.695 where: short stacking energy: -62.695 Base-Backbone interact. energy: -0.250 local terms energy: -139.918691 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -191.657312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.657312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.657312 (E_RNA) where: Base-Base interactions energy: -78.271 where: short stacking energy: -63.895 Base-Backbone interact. energy: 0.044 local terms energy: -113.430268 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -685.033621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.033621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.033621 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -215.654 Base-Backbone interact. energy: -0.178 local terms energy: -260.423993 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -40.374 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -568.230616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.230616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230616 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -196.118 Base-Backbone interact. energy: -0.063 local terms energy: -225.774517 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -523.946817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.946817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.946817 (E_RNA) where: Base-Base interactions energy: -322.302 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.264 local terms energy: -201.380393 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -39.679 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: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -445.774337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.774337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.774337 (E_RNA) where: Base-Base interactions energy: -248.719 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.542 local terms energy: -196.513133 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -448.780494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.780494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.780494 (E_RNA) where: Base-Base interactions energy: -259.370 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.196 local terms energy: -189.214714 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -362.536432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.536432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.536432 (E_RNA) where: Base-Base interactions energy: -191.157 where: short stacking energy: -112.448 Base-Backbone interact. energy: 1.087 local terms energy: -172.466634 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -318.597762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.597762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.597762 (E_RNA) where: Base-Base interactions energy: -156.622 where: short stacking energy: -101.794 Base-Backbone interact. energy: -0.580 local terms energy: -161.395717 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -223.197506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.197506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.197506 (E_RNA) where: Base-Base interactions energy: -84.172 where: short stacking energy: -49.663 Base-Backbone interact. energy: 0.097 local terms energy: -139.122682 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: 3.059 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -184.712021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.712021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.712021 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -45.127 Base-Backbone interact. energy: 1.052 local terms energy: -133.145877 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: 9.780 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: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -196.343498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.343498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.343498 (E_RNA) where: Base-Base interactions energy: -52.272 where: short stacking energy: -51.090 Base-Backbone interact. energy: -1.171 local terms energy: -142.901190 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -689.888868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.888868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.888868 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -218.517 Base-Backbone interact. energy: -0.455 local terms energy: -245.408795 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -572.503814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503814 (E_RNA) where: Base-Base interactions energy: -340.443 where: short stacking energy: -194.041 Base-Backbone interact. energy: 2.018 local terms energy: -234.078890 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -550.727363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.727363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.727363 (E_RNA) where: Base-Base interactions energy: -326.591 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.171 local terms energy: -223.965251 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -424.990040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.990040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.990040 (E_RNA) where: Base-Base interactions energy: -241.457 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.103 local terms energy: -183.430241 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -441.881844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.881844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.881844 (E_RNA) where: Base-Base interactions energy: -244.894 where: short stacking energy: -130.030 Base-Backbone interact. energy: -0.168 local terms energy: -196.819575 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -352.886299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.886299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.886299 (E_RNA) where: Base-Base interactions energy: -207.357 where: short stacking energy: -114.490 Base-Backbone interact. energy: -1.777 local terms energy: -143.752211 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -297.519548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.519548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.519548 (E_RNA) where: Base-Base interactions energy: -137.813 where: short stacking energy: -73.605 Base-Backbone interact. energy: 0.102 local terms energy: -159.808766 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -4.507 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -231.949009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.949009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.949009 (E_RNA) where: Base-Base interactions energy: -92.829 where: short stacking energy: -60.019 Base-Backbone interact. energy: 0.796 local terms energy: -139.915310 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: 0.331 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: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -204.073260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.073260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.073260 (E_RNA) where: Base-Base interactions energy: -54.604 where: short stacking energy: -41.188 Base-Backbone interact. energy: -0.531 local terms energy: -148.938557 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -179.585628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.585628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.585628 (E_RNA) where: Base-Base interactions energy: -63.054 where: short stacking energy: -58.451 Base-Backbone interact. energy: 0.140 local terms energy: -116.671664 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -688.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.072217 (E_RNA) where: Base-Base interactions energy: -459.005 where: short stacking energy: -223.347 Base-Backbone interact. energy: -1.646 local terms energy: -227.420911 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -557.223061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223061 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.245 local terms energy: -224.070638 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -542.616598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.616598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.616598 (E_RNA) where: Base-Base interactions energy: -332.388 where: short stacking energy: -179.061 Base-Backbone interact. energy: 1.830 local terms energy: -212.058872 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -46.942 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -460.317390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.317390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.317390 (E_RNA) where: Base-Base interactions energy: -270.023 where: short stacking energy: -151.739 Base-Backbone interact. energy: 0.310 local terms energy: -190.604833 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -408.871331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.871331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.871331 (E_RNA) where: Base-Base interactions energy: -232.595 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.333 local terms energy: -175.942759 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -20.799 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -373.168620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.168620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.168620 (E_RNA) where: Base-Base interactions energy: -194.536 where: short stacking energy: -103.833 Base-Backbone interact. energy: -0.608 local terms energy: -178.024099 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -281.774489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.774489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.774489 (E_RNA) where: Base-Base interactions energy: -141.179 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.107 local terms energy: -140.488270 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: 2.851 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -218.920759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.920759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.920759 (E_RNA) where: Base-Base interactions energy: -71.911 where: short stacking energy: -64.838 Base-Backbone interact. energy: -0.750 local terms energy: -146.259049 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -202.201461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.201461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.201461 (E_RNA) where: Base-Base interactions energy: -68.417 where: short stacking energy: -52.670 Base-Backbone interact. energy: -0.285 local terms energy: -133.499366 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -15.158 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -191.405744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.405744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.405744 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -58.231 Base-Backbone interact. energy: -1.058 local terms energy: -129.797547 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -679.711923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.711923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.711923 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -215.615 Base-Backbone interact. energy: -0.349 local terms energy: -245.767026 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -574.364234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364234 (E_RNA) where: Base-Base interactions energy: -347.898 where: short stacking energy: -195.833 Base-Backbone interact. energy: 0.644 local terms energy: -227.110646 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -66.629 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -533.010718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010718 (E_RNA) where: Base-Base interactions energy: -313.914 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.566 local terms energy: -218.530911 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -37.178 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -432.634771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.634771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.634771 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.664 local terms energy: -187.508486 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -34.748 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -379.160545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.160545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.160545 (E_RNA) where: Base-Base interactions energy: -199.879 where: short stacking energy: -114.216 Base-Backbone interact. energy: 0.012 local terms energy: -179.293858 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -392.084310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.084310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.084310 (E_RNA) where: Base-Base interactions energy: -214.432 where: short stacking energy: -103.029 Base-Backbone interact. energy: 2.099 local terms energy: -179.751456 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -17.998 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: 212 Temperature: 1.200000 Total energy: -229.423708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.423708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.423708 (E_RNA) where: Base-Base interactions energy: -76.007 where: short stacking energy: -72.903 Base-Backbone interact. energy: 0.476 local terms energy: -153.892476 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -306.870463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.870463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.870463 (E_RNA) where: Base-Base interactions energy: -149.001 where: short stacking energy: -86.467 Base-Backbone interact. energy: -0.264 local terms energy: -157.605663 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -197.262395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.262395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.262395 (E_RNA) where: Base-Base interactions energy: -71.009 where: short stacking energy: -68.933 Base-Backbone interact. energy: 0.244 local terms energy: -126.497604 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: 6.037 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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -180.627164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.627164 (E_RNA) where: Base-Base interactions energy: -48.543 where: short stacking energy: -38.432 Base-Backbone interact. energy: 0.425 local terms energy: -132.510004 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: 8.176 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -669.743947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.743947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.743947 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -216.727 Base-Backbone interact. energy: -0.463 local terms energy: -236.121958 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -66.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -560.059008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059008 (E_RNA) where: Base-Base interactions energy: -351.766 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.197 local terms energy: -208.095371 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -54.668 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -533.854867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.854867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854867 (E_RNA) where: Base-Base interactions energy: -333.244 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.613 local terms energy: -199.998166 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.622 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -454.687469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.687469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.687469 (E_RNA) where: Base-Base interactions energy: -269.237 where: short stacking energy: -150.393 Base-Backbone interact. energy: 0.214 local terms energy: -185.664175 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -405.710814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.710814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.710814 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.056 local terms energy: -176.048260 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -388.894581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.894581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.894581 (E_RNA) where: Base-Base interactions energy: -218.567 where: short stacking energy: -112.012 Base-Backbone interact. energy: 0.223 local terms energy: -170.549627 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -228.848410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.848410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.848410 (E_RNA) where: Base-Base interactions energy: -96.394 where: short stacking energy: -73.006 Base-Backbone interact. energy: 1.848 local terms energy: -134.302588 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -2.658 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -293.632844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.632844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.632844 (E_RNA) where: Base-Base interactions energy: -154.884 where: short stacking energy: -74.107 Base-Backbone interact. energy: -0.755 local terms energy: -137.994371 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -200.673304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.673304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.673304 (E_RNA) where: Base-Base interactions energy: -59.201 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.221 local terms energy: -141.251711 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -20.996 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -186.088616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.088616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088616 (E_RNA) where: Base-Base interactions energy: -62.681 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.966 local terms energy: -122.442119 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -681.852290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.852290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.852290 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -224.489 Base-Backbone interact. energy: -0.391 local terms energy: -242.563810 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -560.368306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368306 (E_RNA) where: Base-Base interactions energy: -325.359 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.725 local terms energy: -234.283877 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -34.039 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -519.950516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950516 (E_RNA) where: Base-Base interactions energy: -310.556 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.727 local terms energy: -208.668122 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -43.058 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: 214 Temperature: 1.050000 Total energy: -454.559538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.559538 (E_RNA) where: Base-Base interactions energy: -256.184 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.515 local terms energy: -197.861142 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -41.623 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -421.215784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.215784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.215784 (E_RNA) where: Base-Base interactions energy: -246.356 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.327 local terms energy: -174.533349 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -29.596 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -363.833119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.833119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.833119 (E_RNA) where: Base-Base interactions energy: -195.874 where: short stacking energy: -105.421 Base-Backbone interact. energy: -0.338 local terms energy: -167.620989 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -307.569455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.569455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.569455 (E_RNA) where: Base-Base interactions energy: -155.750 where: short stacking energy: -78.820 Base-Backbone interact. energy: 0.774 local terms energy: -152.592809 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -207.995982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.995982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.995982 (E_RNA) where: Base-Base interactions energy: -56.348 where: short stacking energy: -55.744 Base-Backbone interact. energy: -0.265 local terms energy: -151.382611 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: 4.655 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -219.970677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.970677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.970677 (E_RNA) where: Base-Base interactions energy: -72.326 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.110 local terms energy: -147.534161 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -187.092801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.092801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.092801 (E_RNA) where: Base-Base interactions energy: -49.644 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.761 local terms energy: -136.687450 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: 3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -665.815188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.815188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.815188 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -204.618 Base-Backbone interact. energy: -0.439 local terms energy: -240.162658 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -549.030392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030392 (E_RNA) where: Base-Base interactions energy: -325.092 where: short stacking energy: -169.850 Base-Backbone interact. energy: 0.934 local terms energy: -224.872446 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -52.294 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: 215 Temperature: 1.000000 Total energy: -573.929312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929312 (E_RNA) where: Base-Base interactions energy: -340.555 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.297 local terms energy: -233.077306 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -453.225435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.225435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.225435 (E_RNA) where: Base-Base interactions energy: -257.625 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.878 local terms energy: -194.722531 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -386.973797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.973797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.973797 (E_RNA) where: Base-Base interactions energy: -213.485 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.688 local terms energy: -172.801278 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -336.736701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.736701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.736701 (E_RNA) where: Base-Base interactions energy: -166.231 where: short stacking energy: -92.467 Base-Backbone interact. energy: -1.248 local terms energy: -169.257500 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -12.808 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: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -357.114154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.114154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.114154 (E_RNA) where: Base-Base interactions energy: -193.153 where: short stacking energy: -88.142 Base-Backbone interact. energy: -1.708 local terms energy: -162.252894 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -211.805698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.805698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.805698 (E_RNA) where: Base-Base interactions energy: -78.539 where: short stacking energy: -56.695 Base-Backbone interact. energy: 1.153 local terms energy: -134.419166 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -1.188 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -220.285584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.285584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.285584 (E_RNA) where: Base-Base interactions energy: -72.532 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.408 local terms energy: -147.345303 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -192.834563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.834563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.834563 (E_RNA) where: Base-Base interactions energy: -63.551 where: short stacking energy: -59.687 Base-Backbone interact. energy: 0.359 local terms energy: -129.643196 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -668.053031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.053031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.053031 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -210.914 Base-Backbone interact. energy: -0.196 local terms energy: -244.750227 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -539.177726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.177726 (E_RNA) where: Base-Base interactions energy: -339.807 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.156 local terms energy: -199.214377 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -42.857 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -554.778884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778884 (E_RNA) where: Base-Base interactions energy: -326.210 where: short stacking energy: -182.192 Base-Backbone interact. energy: 0.675 local terms energy: -229.243362 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -491.727482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.727482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.727482 (E_RNA) where: Base-Base interactions energy: -289.175 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.706 local terms energy: -201.847000 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -47.617 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -392.340211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.340211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340211 (E_RNA) where: Base-Base interactions energy: -207.777 where: short stacking energy: -113.483 Base-Backbone interact. energy: -1.005 local terms energy: -183.558042 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -19.221 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -355.816958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.816958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.816958 (E_RNA) where: Base-Base interactions energy: -178.845 where: short stacking energy: -111.920 Base-Backbone interact. energy: -1.117 local terms energy: -175.854551 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -24.630 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -334.744028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.744028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.744028 (E_RNA) where: Base-Base interactions energy: -175.610 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.503 local terms energy: -158.630525 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -23.967 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -211.761962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.761962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.761962 (E_RNA) where: Base-Base interactions energy: -90.556 where: short stacking energy: -74.040 Base-Backbone interact. energy: 0.305 local terms energy: -121.510762 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -191.790802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.790802 (E_RNA) where: Base-Base interactions energy: -63.429 where: short stacking energy: -36.278 Base-Backbone interact. energy: 2.645 local terms energy: -131.005895 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: 9.889 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -189.643918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.643918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.643918 (E_RNA) where: Base-Base interactions energy: -64.937 where: short stacking energy: -59.463 Base-Backbone interact. energy: 1.617 local terms energy: -126.324301 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -673.216910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.216910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.216910 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -207.966 Base-Backbone interact. energy: 1.269 local terms energy: -240.952018 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -63.002 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -584.937684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.937684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937684 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -193.160 Base-Backbone interact. energy: -1.408 local terms energy: -227.989859 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -63.325 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -530.150145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.150145 (E_RNA) where: Base-Base interactions energy: -309.153 where: short stacking energy: -156.306 Base-Backbone interact. energy: -1.016 local terms energy: -219.980542 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -44.291 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: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -488.706247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.706247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.706247 (E_RNA) where: Base-Base interactions energy: -300.002 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.222 local terms energy: -188.482607 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -397.733436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.733436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.733436 (E_RNA) where: Base-Base interactions energy: -219.176 where: short stacking energy: -129.322 Base-Backbone interact. energy: -0.326 local terms energy: -178.231988 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -19.636 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -360.147633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.147633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.147633 (E_RNA) where: Base-Base interactions energy: -199.738 where: short stacking energy: -101.526 Base-Backbone interact. energy: 0.289 local terms energy: -160.698068 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -315.697856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.697856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.697856 (E_RNA) where: Base-Base interactions energy: -173.916 where: short stacking energy: -96.191 Base-Backbone interact. energy: -0.998 local terms energy: -140.784058 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -215.916820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.916820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.916820 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -44.954 Base-Backbone interact. energy: 1.384 local terms energy: -142.616874 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -222.469723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.469723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.469723 (E_RNA) where: Base-Base interactions energy: -80.781 where: short stacking energy: -51.746 Base-Backbone interact. energy: 0.672 local terms energy: -142.360369 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -178.663514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.663514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.663514 (E_RNA) where: Base-Base interactions energy: -57.066 where: short stacking energy: -43.762 Base-Backbone interact. energy: -1.620 local terms energy: -119.977654 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: 4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -685.163401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.163401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.163401 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -218.121 Base-Backbone interact. energy: -0.034 local terms energy: -251.560216 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -583.757931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757931 (E_RNA) where: Base-Base interactions energy: -342.517 where: short stacking energy: -198.286 Base-Backbone interact. energy: -0.508 local terms energy: -240.732856 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -64.684 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -519.582200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.582200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582200 (E_RNA) where: Base-Base interactions energy: -320.498 where: short stacking energy: -167.452 Base-Backbone interact. energy: -1.538 local terms energy: -197.545843 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -520.855810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.855810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.855810 (E_RNA) where: Base-Base interactions energy: -309.835 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.331 local terms energy: -210.689876 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -30.170 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -381.341921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.341921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.341921 (E_RNA) where: Base-Base interactions energy: -205.668 where: short stacking energy: -110.999 Base-Backbone interact. energy: 1.708 local terms energy: -177.381370 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -22.734 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -349.398060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.398060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.398060 (E_RNA) where: Base-Base interactions energy: -182.376 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.774 local terms energy: -166.248036 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -304.594123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.594123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.594123 (E_RNA) where: Base-Base interactions energy: -142.192 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.654 local terms energy: -161.747625 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -212.627465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.627465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.627465 (E_RNA) where: Base-Base interactions energy: -69.554 where: short stacking energy: -47.652 Base-Backbone interact. energy: -0.197 local terms energy: -142.876484 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: 2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -247.385256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.385256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.385256 (E_RNA) where: Base-Base interactions energy: -110.115 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.505 local terms energy: -136.765988 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -199.154354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.154354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.154354 (E_RNA) where: Base-Base interactions energy: -73.032 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.686 local terms energy: -125.435817 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -5.853 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -662.052153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.052153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.052153 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -205.046 Base-Backbone interact. energy: -0.265 local terms energy: -239.864511 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -594.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880347 (E_RNA) where: Base-Base interactions energy: -362.771 where: short stacking energy: -207.287 Base-Backbone interact. energy: -0.073 local terms energy: -232.036790 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -507.910048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.910048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.910048 (E_RNA) where: Base-Base interactions energy: -300.546 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.330 local terms energy: -207.033424 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -537.648496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.648496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648496 (E_RNA) where: Base-Base interactions energy: -319.918 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.270 local terms energy: -217.460987 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -381.272118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.272118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.272118 (E_RNA) where: Base-Base interactions energy: -214.694 where: short stacking energy: -107.467 Base-Backbone interact. energy: -2.545 local terms energy: -164.033055 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -25.767 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: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -343.440865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.440865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.440865 (E_RNA) where: Base-Base interactions energy: -174.658 where: short stacking energy: -102.177 Base-Backbone interact. energy: 0.158 local terms energy: -168.940297 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -306.091970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.091970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.091970 (E_RNA) where: Base-Base interactions energy: -136.361 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.471 local terms energy: -169.260105 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -259.549947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.549947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.549947 (E_RNA) where: Base-Base interactions energy: -110.645 where: short stacking energy: -56.721 Base-Backbone interact. energy: -0.613 local terms energy: -148.291564 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -204.456277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.456277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.456277 (E_RNA) where: Base-Base interactions energy: -67.211 where: short stacking energy: -64.191 Base-Backbone interact. energy: -0.080 local terms energy: -137.165187 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -169.912377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.912377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.912377 (E_RNA) where: Base-Base interactions energy: -63.523 where: short stacking energy: -55.318 Base-Backbone interact. energy: -0.370 local terms energy: -106.019293 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: 13.268 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -661.635182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.635182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.635182 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -212.720 Base-Backbone interact. energy: 0.076 local terms energy: -244.674112 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -597.226891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226891 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -214.100 Base-Backbone interact. energy: -2.197 local terms energy: -222.274842 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -553.188683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.188683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188683 (E_RNA) where: Base-Base interactions energy: -336.055 where: short stacking energy: -163.468 Base-Backbone interact. energy: 0.313 local terms energy: -217.446240 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -484.706278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.706278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706278 (E_RNA) where: Base-Base interactions energy: -284.826 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.282 local terms energy: -199.599047 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -396.809862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.809862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.809862 (E_RNA) where: Base-Base interactions energy: -208.638 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.918 local terms energy: -187.254010 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -359.670043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.670043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.670043 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -107.662 Base-Backbone interact. energy: -2.448 local terms energy: -157.865183 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -302.627029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.627029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.627029 (E_RNA) where: Base-Base interactions energy: -151.684 where: short stacking energy: -92.887 Base-Backbone interact. energy: 0.112 local terms energy: -151.055376 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -276.523879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.523879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.523879 (E_RNA) where: Base-Base interactions energy: -129.665 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.565 local terms energy: -146.294145 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -12.664 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -204.722919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.722919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.722919 (E_RNA) where: Base-Base interactions energy: -63.516 where: short stacking energy: -53.156 Base-Backbone interact. energy: -1.204 local terms energy: -140.002747 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -169.969621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.969621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.969621 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -38.357 Base-Backbone interact. energy: -0.942 local terms energy: -126.950109 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: 4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -665.803766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.803766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.803766 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -203.367 Base-Backbone interact. energy: -2.174 local terms energy: -241.880430 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -67.960 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -585.463717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463717 (E_RNA) where: Base-Base interactions energy: -351.745 where: short stacking energy: -185.658 Base-Backbone interact. energy: -0.434 local terms energy: -233.284758 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -562.603221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603221 (E_RNA) where: Base-Base interactions energy: -352.373 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.426 local terms energy: -209.803794 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -465.882030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.882030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.882030 (E_RNA) where: Base-Base interactions energy: -296.157 where: short stacking energy: -151.499 Base-Backbone interact. energy: 1.321 local terms energy: -171.045272 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -416.707003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.707003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.707003 (E_RNA) where: Base-Base interactions energy: -236.393 where: short stacking energy: -126.330 Base-Backbone interact. energy: -1.420 local terms energy: -178.894081 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -315.976085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.976085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.976085 (E_RNA) where: Base-Base interactions energy: -165.529 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.226 local terms energy: -150.221830 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -292.031465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.031465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.031465 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -74.860 Base-Backbone interact. energy: -1.852 local terms energy: -147.260764 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -276.977738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.977738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.977738 (E_RNA) where: Base-Base interactions energy: -148.913 where: short stacking energy: -80.106 Base-Backbone interact. energy: 0.140 local terms energy: -128.204776 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -219.753588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.753588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.753588 (E_RNA) where: Base-Base interactions energy: -71.334 where: short stacking energy: -65.742 Base-Backbone interact. energy: -1.065 local terms energy: -147.354186 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -203.664164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.664164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.664164 (E_RNA) where: Base-Base interactions energy: -67.550 where: short stacking energy: -64.660 Base-Backbone interact. energy: 1.774 local terms energy: -137.887838 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -1.531 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -689.695162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.695162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.695162 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -219.738 Base-Backbone interact. energy: -0.209 local terms energy: -248.871880 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -74.089 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -582.302215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302215 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -181.190 Base-Backbone interact. energy: -0.438 local terms energy: -221.308911 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -59.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -588.047357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.047357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047357 (E_RNA) where: Base-Base interactions energy: -360.568 where: short stacking energy: -188.174 Base-Backbone interact. energy: -0.253 local terms energy: -227.226579 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -523.828328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.828328 (E_RNA) where: Base-Base interactions energy: -330.305 where: short stacking energy: -131.469 Base-Backbone interact. energy: -1.516 local terms energy: -192.007440 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -432.345044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.345044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.345044 (E_RNA) where: Base-Base interactions energy: -256.442 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.362 local terms energy: -175.540752 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -298.277904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.277904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.277904 (E_RNA) where: Base-Base interactions energy: -148.215 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.297 local terms energy: -149.765936 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -2.605 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -298.744818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744818 (E_RNA) where: Base-Base interactions energy: -126.246 where: short stacking energy: -79.289 Base-Backbone interact. energy: -0.869 local terms energy: -171.629938 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -24.163 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -301.954767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.954767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.954767 (E_RNA) where: Base-Base interactions energy: -136.963 where: short stacking energy: -93.618 Base-Backbone interact. energy: -0.130 local terms energy: -164.862139 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -185.675143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.675143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.675143 (E_RNA) where: Base-Base interactions energy: -50.760 where: short stacking energy: -38.170 Base-Backbone interact. energy: 3.484 local terms energy: -138.399581 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: 9.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -168.959569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.959569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.959569 (E_RNA) where: Base-Base interactions energy: -52.086 where: short stacking energy: -35.535 Base-Backbone interact. energy: -0.023 local terms energy: -116.850416 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: 10.056 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -669.501824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.501824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.501824 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -211.719 Base-Backbone interact. energy: -1.067 local terms energy: -243.037934 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -70.304 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -601.931765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931765 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -176.419 Base-Backbone interact. energy: 0.238 local terms energy: -232.953818 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -61.676 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: 223 Temperature: 1.000000 Total energy: -570.841174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841174 (E_RNA) where: Base-Base interactions energy: -361.809 where: short stacking energy: -172.419 Base-Backbone interact. energy: 0.901 local terms energy: -209.933370 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -28.576 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -524.402440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.402440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.402440 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -146.452 Base-Backbone interact. energy: 0.012 local terms energy: -202.623891 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -456.256925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.256925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.256925 (E_RNA) where: Base-Base interactions energy: -262.109 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.367 local terms energy: -193.780679 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -36.004 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -304.661098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.661098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.661098 (E_RNA) where: Base-Base interactions energy: -154.014 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.519 local terms energy: -150.127261 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -7.630 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -294.816641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.816641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.816641 (E_RNA) where: Base-Base interactions energy: -131.211 where: short stacking energy: -71.264 Base-Backbone interact. energy: -1.601 local terms energy: -162.004603 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -210.618038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.618038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.618038 (E_RNA) where: Base-Base interactions energy: -72.593 where: short stacking energy: -71.273 Base-Backbone interact. energy: -1.008 local terms energy: -137.016333 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -275.285871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.285871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.285871 (E_RNA) where: Base-Base interactions energy: -136.770 where: short stacking energy: -82.729 Base-Backbone interact. energy: -0.507 local terms energy: -138.008483 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -10.546 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: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -172.302321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.302321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.302321 (E_RNA) where: Base-Base interactions energy: -40.217 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.316 local terms energy: -131.769597 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -678.595903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.595903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.595903 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -216.084 Base-Backbone interact. energy: -0.105 local terms energy: -236.462164 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -69.764 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -609.822470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822470 (E_RNA) where: Base-Base interactions energy: -383.720 where: short stacking energy: -179.316 Base-Backbone interact. energy: 0.554 local terms energy: -226.657249 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -573.792199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792199 (E_RNA) where: Base-Base interactions energy: -350.386 where: short stacking energy: -178.972 Base-Backbone interact. energy: 0.464 local terms energy: -223.869695 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -508.317493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317493 (E_RNA) where: Base-Base interactions energy: -309.389 where: short stacking energy: -140.512 Base-Backbone interact. energy: -1.358 local terms energy: -197.570983 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -33.185 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -469.714903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.714903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.714903 (E_RNA) where: Base-Base interactions energy: -275.417 where: short stacking energy: -150.974 Base-Backbone interact. energy: 1.344 local terms energy: -195.641479 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -348.378289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.378289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.378289 (E_RNA) where: Base-Base interactions energy: -169.247 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.844 local terms energy: -178.287191 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -280.378100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.378100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.378100 (E_RNA) where: Base-Base interactions energy: -130.192 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.792 local terms energy: -149.394223 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -203.152422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.152422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.152422 (E_RNA) where: Base-Base interactions energy: -53.323 where: short stacking energy: -44.801 Base-Backbone interact. energy: 0.028 local terms energy: -149.857659 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -245.545459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.545459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.545459 (E_RNA) where: Base-Base interactions energy: -124.969 where: short stacking energy: -68.481 Base-Backbone interact. energy: 0.984 local terms energy: -121.560419 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: 2.779 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -186.851474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.851474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.851474 (E_RNA) where: Base-Base interactions energy: -66.371 where: short stacking energy: -56.603 Base-Backbone interact. energy: 0.541 local terms energy: -121.021536 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -665.884980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.884980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.884980 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -210.880 Base-Backbone interact. energy: -0.275 local terms energy: -246.418010 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -607.182259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182259 (E_RNA) where: Base-Base interactions energy: -366.506 where: short stacking energy: -180.741 Base-Backbone interact. energy: -2.071 local terms energy: -238.605047 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -60.749 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -561.985880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985880 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -155.419 Base-Backbone interact. energy: -1.057 local terms energy: -232.925415 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -545.376250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376250 (E_RNA) where: Base-Base interactions energy: -331.986 where: short stacking energy: -145.021 Base-Backbone interact. energy: -2.722 local terms energy: -210.667903 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -423.187929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.187929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.187929 (E_RNA) where: Base-Base interactions energy: -228.996 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.006 local terms energy: -194.186247 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -28.905 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: 225 Temperature: 1.150000 Total energy: -340.029751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.029751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.029751 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -92.899 Base-Backbone interact. energy: 2.241 local terms energy: -171.026622 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -313.519989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.519989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.519989 (E_RNA) where: Base-Base interactions energy: -166.454 where: short stacking energy: -80.255 Base-Backbone interact. energy: -1.111 local terms energy: -145.955157 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -10.651 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: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -291.935192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.935192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.935192 (E_RNA) where: Base-Base interactions energy: -128.479 where: short stacking energy: -77.486 Base-Backbone interact. energy: -0.252 local terms energy: -163.204807 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -18.020 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -184.279345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.279345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.279345 (E_RNA) where: Base-Base interactions energy: -60.829 where: short stacking energy: -56.978 Base-Backbone interact. energy: -1.581 local terms energy: -121.869704 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: 13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -192.704287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.704287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.704287 (E_RNA) where: Base-Base interactions energy: -61.678 where: short stacking energy: -48.214 Base-Backbone interact. energy: -0.713 local terms energy: -130.313905 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.928 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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -694.554084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.554084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.554084 (E_RNA) where: Base-Base interactions energy: -458.016 where: short stacking energy: -212.706 Base-Backbone interact. energy: 0.038 local terms energy: -236.576089 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -611.875658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.875658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.875658 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -190.837 Base-Backbone interact. energy: -0.400 local terms energy: -225.073053 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -55.178 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -562.802104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802104 (E_RNA) where: Base-Base interactions energy: -336.226 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.124 local terms energy: -226.452203 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -536.663945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663945 (E_RNA) where: Base-Base interactions energy: -327.633 where: short stacking energy: -165.082 Base-Backbone interact. energy: -1.179 local terms energy: -207.851912 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -25.097 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: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -424.897541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.897541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.897541 (E_RNA) where: Base-Base interactions energy: -250.546 where: short stacking energy: -134.243 Base-Backbone interact. energy: 0.911 local terms energy: -175.263133 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -25.625 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -339.459921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.459921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.459921 (E_RNA) where: Base-Base interactions energy: -163.984 where: short stacking energy: -97.557 Base-Backbone interact. energy: -1.487 local terms energy: -173.989672 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -292.448627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.448627 (E_RNA) where: Base-Base interactions energy: -154.921 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.323 local terms energy: -137.205235 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -266.372643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.372643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.372643 (E_RNA) where: Base-Base interactions energy: -130.565 where: short stacking energy: -68.658 Base-Backbone interact. energy: -2.674 local terms energy: -133.133825 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -7.674 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -211.595943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.595943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.595943 (E_RNA) where: Base-Base interactions energy: -71.284 where: short stacking energy: -71.284 Base-Backbone interact. energy: -1.620 local terms energy: -138.691892 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: 3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -188.367554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.367554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.367554 (E_RNA) where: Base-Base interactions energy: -64.519 where: short stacking energy: -62.889 Base-Backbone interact. energy: 0.485 local terms energy: -124.334084 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: 3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -678.619281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.619281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.619281 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -208.469 Base-Backbone interact. energy: -0.286 local terms energy: -247.228094 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -616.306651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.306651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.306651 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -191.490 Base-Backbone interact. energy: -0.499 local terms energy: -232.339850 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -552.668804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.668804 (E_RNA) where: Base-Base interactions energy: -334.856 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.576 local terms energy: -217.236603 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -535.519950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.519950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.519950 (E_RNA) where: Base-Base interactions energy: -321.360 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.634 local terms energy: -213.526066 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -441.736796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.736796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.736796 (E_RNA) where: Base-Base interactions energy: -260.946 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.601 local terms energy: -180.189341 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -342.317454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.317454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.317454 (E_RNA) where: Base-Base interactions energy: -176.444 where: short stacking energy: -103.506 Base-Backbone interact. energy: 1.171 local terms energy: -167.044518 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -304.577506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.577506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.577506 (E_RNA) where: Base-Base interactions energy: -150.348 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.637 local terms energy: -153.592822 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -14.233 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -222.389424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.389424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.389424 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -63.309 Base-Backbone interact. energy: -0.380 local terms energy: -154.322920 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -4.336 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -272.641686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.641686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.641686 (E_RNA) where: Base-Base interactions energy: -123.893 where: short stacking energy: -56.162 Base-Backbone interact. energy: -1.044 local terms energy: -147.704286 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: 1.011 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -212.127205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.127205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.127205 (E_RNA) where: Base-Base interactions energy: -78.095 where: short stacking energy: -54.097 Base-Backbone interact. energy: 0.508 local terms energy: -134.539972 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -1.046 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -661.984621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.984621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.984621 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -202.741 Base-Backbone interact. energy: -0.169 local terms energy: -223.535001 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -63.260 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -623.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.661474 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -206.423 Base-Backbone interact. energy: 1.601 local terms energy: -228.699318 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -547.784576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784576 (E_RNA) where: Base-Base interactions energy: -322.101 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.142 local terms energy: -225.542102 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -513.958734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.958734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.958734 (E_RNA) where: Base-Base interactions energy: -331.354 where: short stacking energy: -171.641 Base-Backbone interact. energy: 0.933 local terms energy: -183.537805 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -431.146508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.146508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.146508 (E_RNA) where: Base-Base interactions energy: -245.651 where: short stacking energy: -127.093 Base-Backbone interact. energy: -0.213 local terms energy: -185.281792 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -325.435993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.435993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.435993 (E_RNA) where: Base-Base interactions energy: -153.559 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.711 local terms energy: -171.165831 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -19.219 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -334.574208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.574208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.574208 (E_RNA) where: Base-Base interactions energy: -178.614 where: short stacking energy: -86.130 Base-Backbone interact. energy: 0.454 local terms energy: -156.414757 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -5.895 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -192.964027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.964027 (E_RNA) where: Base-Base interactions energy: -65.892 where: short stacking energy: -59.060 Base-Backbone interact. energy: 0.735 local terms energy: -127.807327 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -5.441 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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -221.709777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.709777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.709777 (E_RNA) where: Base-Base interactions energy: -82.398 where: short stacking energy: -60.493 Base-Backbone interact. energy: 1.009 local terms energy: -140.320368 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -12.627 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -247.330227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.330227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.330227 (E_RNA) where: Base-Base interactions energy: -119.043 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.529 local terms energy: -127.758689 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: 2.371 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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -682.311775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.311775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.311775 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -218.752 Base-Backbone interact. energy: 0.966 local terms energy: -240.306253 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -604.321862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321862 (E_RNA) where: Base-Base interactions energy: -370.744 where: short stacking energy: -190.712 Base-Backbone interact. energy: -0.556 local terms energy: -233.021459 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -538.447107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.447107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.447107 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.510 local terms energy: -219.791873 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -32.701 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -538.287289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.287289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.287289 (E_RNA) where: Base-Base interactions energy: -319.678 where: short stacking energy: -170.734 Base-Backbone interact. energy: 1.246 local terms energy: -219.854630 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -49.414 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -419.885804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.885804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.885804 (E_RNA) where: Base-Base interactions energy: -225.378 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.759 local terms energy: -193.749076 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -342.547310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.547310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.547310 (E_RNA) where: Base-Base interactions energy: -172.348 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.578 local terms energy: -169.621517 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -330.280263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.280263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.280263 (E_RNA) where: Base-Base interactions energy: -169.123 where: short stacking energy: -100.852 Base-Backbone interact. energy: 0.094 local terms energy: -161.250645 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -213.409092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.409092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409092 (E_RNA) where: Base-Base interactions energy: -86.435 where: short stacking energy: -68.417 Base-Backbone interact. energy: -1.469 local terms energy: -125.505102 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -208.904250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.904250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.904250 (E_RNA) where: Base-Base interactions energy: -85.033 where: short stacking energy: -63.009 Base-Backbone interact. energy: -1.178 local terms energy: -122.693562 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -0.498 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: 229 Temperature: 1.350000 Total energy: -255.786798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.786798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.786798 (E_RNA) where: Base-Base interactions energy: -117.745 where: short stacking energy: -57.448 Base-Backbone interact. energy: 0.246 local terms energy: -138.287324 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -3.026 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -682.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.000388 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -212.453 Base-Backbone interact. energy: 0.604 local terms energy: -251.554706 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -608.509512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.509512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509512 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -196.111 Base-Backbone interact. energy: -0.030 local terms energy: -224.288016 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -546.160932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.160932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160932 (E_RNA) where: Base-Base interactions energy: -328.298 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.378 local terms energy: -217.485112 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -36.872 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -554.670513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670513 (E_RNA) where: Base-Base interactions energy: -338.069 where: short stacking energy: -177.537 Base-Backbone interact. energy: -0.288 local terms energy: -216.313873 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -446.633383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.633383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.633383 (E_RNA) where: Base-Base interactions energy: -256.565 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.744 local terms energy: -189.323494 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -357.461790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.461790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.461790 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.161 local terms energy: -168.903879 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -324.773593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.773593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.773593 (E_RNA) where: Base-Base interactions energy: -157.823 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.436 local terms energy: -166.514380 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -21.914 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -218.906861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.906861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.906861 (E_RNA) where: Base-Base interactions energy: -78.245 where: short stacking energy: -54.233 Base-Backbone interact. energy: -0.545 local terms energy: -140.117083 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -1.898 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: 230 Temperature: 1.300000 Total energy: -251.321707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.321707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.321707 (E_RNA) where: Base-Base interactions energy: -120.398 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.653 local terms energy: -130.270103 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -196.307566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.307566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.307566 (E_RNA) where: Base-Base interactions energy: -68.121 where: short stacking energy: -49.502 Base-Backbone interact. energy: 0.931 local terms energy: -129.117613 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -684.835732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.835732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.835732 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -219.787 Base-Backbone interact. energy: -0.197 local terms energy: -238.800506 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -70.009 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -594.955528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955528 (E_RNA) where: Base-Base interactions energy: -369.912 where: short stacking energy: -190.129 Base-Backbone interact. energy: -0.722 local terms energy: -224.321957 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -523.015691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.015691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.015691 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.081 local terms energy: -208.056958 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -492.609003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.609003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.609003 (E_RNA) where: Base-Base interactions energy: -300.799 where: short stacking energy: -141.090 Base-Backbone interact. energy: -1.957 local terms energy: -189.852642 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -37.320 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -476.255060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.255060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.255060 (E_RNA) where: Base-Base interactions energy: -288.204 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.994 local terms energy: -187.056772 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -371.722201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.722201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.722201 (E_RNA) where: Base-Base interactions energy: -192.243 where: short stacking energy: -118.909 Base-Backbone interact. energy: -1.930 local terms energy: -177.549875 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -24.051 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -314.598191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.598191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.598191 (E_RNA) where: Base-Base interactions energy: -167.146 where: short stacking energy: -87.190 Base-Backbone interact. energy: -0.791 local terms energy: -146.661796 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -11.277 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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -291.670869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.670869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.670869 (E_RNA) where: Base-Base interactions energy: -157.828 where: short stacking energy: -80.344 Base-Backbone interact. energy: -0.210 local terms energy: -133.633476 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -6.843 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -197.671078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.671078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.671078 (E_RNA) where: Base-Base interactions energy: -75.791 where: short stacking energy: -61.362 Base-Backbone interact. energy: 1.312 local terms energy: -123.192105 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -177.829181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.829181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.829181 (E_RNA) where: Base-Base interactions energy: -56.768 where: short stacking energy: -56.768 Base-Backbone interact. energy: -0.624 local terms energy: -120.437837 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: 0.806 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -689.408356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.408356 (E_RNA) where: Base-Base interactions energy: -443.723 where: short stacking energy: -209.519 Base-Backbone interact. energy: -0.157 local terms energy: -245.528478 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -68.180 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -602.004862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.004862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.004862 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -196.653 Base-Backbone interact. energy: -0.152 local terms energy: -223.773434 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -23.908 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -529.511233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.511233 (E_RNA) where: Base-Base interactions energy: -338.030 where: short stacking energy: -150.095 Base-Backbone interact. energy: -1.031 local terms energy: -190.450534 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -494.845148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.845148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.845148 (E_RNA) where: Base-Base interactions energy: -306.530 where: short stacking energy: -147.690 Base-Backbone interact. energy: 2.827 local terms energy: -191.142548 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -37.999 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -443.210973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.210973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.210973 (E_RNA) where: Base-Base interactions energy: -261.207 where: short stacking energy: -136.041 Base-Backbone interact. energy: 1.840 local terms energy: -183.843855 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -374.489996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.489996 (E_RNA) where: Base-Base interactions energy: -209.236 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.655 local terms energy: -164.598764 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -306.705168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.705168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.705168 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -102.616 Base-Backbone interact. energy: -0.920 local terms energy: -162.340135 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -266.814095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.814095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.814095 (E_RNA) where: Base-Base interactions energy: -115.106 where: short stacking energy: -56.981 Base-Backbone interact. energy: -0.550 local terms energy: -151.157827 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -195.954202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.954202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.954202 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -60.476 Base-Backbone interact. energy: -3.377 local terms energy: -125.567367 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.239 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -188.576490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.576490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.576490 (E_RNA) where: Base-Base interactions energy: -51.443 where: short stacking energy: -51.066 Base-Backbone interact. energy: 1.368 local terms energy: -138.501021 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: 5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -682.490747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.490747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.490747 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -211.010 Base-Backbone interact. energy: -1.104 local terms energy: -258.475370 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -71.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -608.107671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.107671 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -210.431 Base-Backbone interact. energy: -0.077 local terms energy: -210.945792 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -60.906 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -496.709026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.709026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.709026 (E_RNA) where: Base-Base interactions energy: -297.411 where: short stacking energy: -126.523 Base-Backbone interact. energy: -1.620 local terms energy: -197.678427 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -31.368 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -473.967023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.967023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.967023 (E_RNA) where: Base-Base interactions energy: -268.996 where: short stacking energy: -138.520 Base-Backbone interact. energy: -1.334 local terms energy: -203.637520 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -380.609980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.609980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609980 (E_RNA) where: Base-Base interactions energy: -209.944 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.973 local terms energy: -169.693073 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -315.880864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.880864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.880864 (E_RNA) where: Base-Base interactions energy: -147.412 where: short stacking energy: -84.719 Base-Backbone interact. energy: -0.539 local terms energy: -167.929853 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -15.141 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -338.271431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.271431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.271431 (E_RNA) where: Base-Base interactions energy: -181.027 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.491 local terms energy: -156.753608 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -277.603132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.603132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.603132 (E_RNA) where: Base-Base interactions energy: -128.140 where: short stacking energy: -77.412 Base-Backbone interact. energy: -0.583 local terms energy: -148.880217 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -2.861 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -224.034953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.034953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.034953 (E_RNA) where: Base-Base interactions energy: -95.692 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.567 local terms energy: -127.775664 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -191.600685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.600685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.600685 (E_RNA) where: Base-Base interactions energy: -57.617 where: short stacking energy: -55.595 Base-Backbone interact. energy: 1.537 local terms energy: -135.520126 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -5.859 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -671.093520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.093520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.093520 (E_RNA) where: Base-Base interactions energy: -436.892 where: short stacking energy: -190.726 Base-Backbone interact. energy: -0.279 local terms energy: -233.923108 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -30.101 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -610.333608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.333608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.333608 (E_RNA) where: Base-Base interactions energy: -369.544 where: short stacking energy: -187.191 Base-Backbone interact. energy: -0.463 local terms energy: -240.326438 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -482.342418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.342418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.342418 (E_RNA) where: Base-Base interactions energy: -285.174 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.530 local terms energy: -196.638187 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -473.698877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.698877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.698877 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.279 local terms energy: -206.426812 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -324.260816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.260816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.260816 (E_RNA) where: Base-Base interactions energy: -158.682 where: short stacking energy: -90.510 Base-Backbone interact. energy: -1.987 local terms energy: -163.591107 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -362.289796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.289796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.289796 (E_RNA) where: Base-Base interactions energy: -199.358 where: short stacking energy: -104.113 Base-Backbone interact. energy: -1.335 local terms energy: -161.597519 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -19.441 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -306.059063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.059063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.059063 (E_RNA) where: Base-Base interactions energy: -146.273 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.137 local terms energy: -159.649074 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -268.653091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.653091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.653091 (E_RNA) where: Base-Base interactions energy: -131.079 where: short stacking energy: -77.757 Base-Backbone interact. energy: 1.916 local terms energy: -139.490638 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -6.981 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -213.372696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.372696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.372696 (E_RNA) where: Base-Base interactions energy: -84.378 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.987 local terms energy: -128.007868 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -198.485609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.485609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.485609 (E_RNA) where: Base-Base interactions energy: -63.691 where: short stacking energy: -55.327 Base-Backbone interact. energy: -1.251 local terms energy: -133.543116 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -672.517828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.517828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.517828 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -211.639 Base-Backbone interact. energy: 0.474 local terms energy: -249.818306 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -67.248 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -619.919460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.919460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.919460 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -211.753 Base-Backbone interact. energy: -0.030 local terms energy: -236.409674 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -64.318 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -485.887877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.887877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.887877 (E_RNA) where: Base-Base interactions energy: -278.283 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.660 local terms energy: -206.945299 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -384.686971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.686971 (E_RNA) where: Base-Base interactions energy: -194.120 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.205 local terms energy: -190.362456 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -482.179611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.179611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.179611 (E_RNA) where: Base-Base interactions energy: -284.708 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.936 local terms energy: -196.535170 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -309.603274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.603274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.603274 (E_RNA) where: Base-Base interactions energy: -140.372 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.539 local terms energy: -168.691652 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -330.516800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.516800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.516800 (E_RNA) where: Base-Base interactions energy: -174.259 where: short stacking energy: -83.872 Base-Backbone interact. energy: -1.617 local terms energy: -154.640591 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -224.285572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.285572 (E_RNA) where: Base-Base interactions energy: -81.057 where: short stacking energy: -53.515 Base-Backbone interact. energy: -0.857 local terms energy: -142.371052 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -229.857960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.857960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.857960 (E_RNA) where: Base-Base interactions energy: -88.602 where: short stacking energy: -41.736 Base-Backbone interact. energy: 0.752 local terms energy: -142.007467 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: 6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -178.715723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.715723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.715723 (E_RNA) where: Base-Base interactions energy: -42.330 where: short stacking energy: -35.828 Base-Backbone interact. energy: -0.624 local terms energy: -135.761205 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: 5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -667.601535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.601535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.601535 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -203.714 Base-Backbone interact. energy: -0.656 local terms energy: -238.261752 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -620.565063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.565063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.565063 (E_RNA) where: Base-Base interactions energy: -384.992 where: short stacking energy: -200.304 Base-Backbone interact. energy: -0.083 local terms energy: -235.489786 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -532.334778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.334778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.334778 (E_RNA) where: Base-Base interactions energy: -321.627 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.441 local terms energy: -210.266549 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -352.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.832436 (E_RNA) where: Base-Base interactions energy: -168.953 where: short stacking energy: -120.609 Base-Backbone interact. energy: -1.110 local terms energy: -182.768550 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -21.640 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: 236 Temperature: 1.100000 Total energy: -467.946038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.946038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.946038 (E_RNA) where: Base-Base interactions energy: -272.153 where: short stacking energy: -147.029 Base-Backbone interact. energy: 1.121 local terms energy: -196.914422 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -350.063325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.063325 (E_RNA) where: Base-Base interactions energy: -184.676 where: short stacking energy: -101.920 Base-Backbone interact. energy: -0.750 local terms energy: -164.637827 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -319.522400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.522400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.522400 (E_RNA) where: Base-Base interactions energy: -150.999 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.121 local terms energy: -168.402748 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -13.862 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -207.505010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.505010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.505010 (E_RNA) where: Base-Base interactions energy: -68.069 where: short stacking energy: -63.056 Base-Backbone interact. energy: 0.160 local terms energy: -139.596146 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.802 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -191.234953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.234953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.234953 (E_RNA) where: Base-Base interactions energy: -55.636 where: short stacking energy: -46.204 Base-Backbone interact. energy: -0.369 local terms energy: -135.230719 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: 7.818 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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -201.502068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.502068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.502068 (E_RNA) where: Base-Base interactions energy: -73.163 where: short stacking energy: -61.097 Base-Backbone interact. energy: 3.274 local terms energy: -131.613205 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: 2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -674.041178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.041178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.041178 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -203.100 Base-Backbone interact. energy: -0.284 local terms energy: -247.855633 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -68.603 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -625.220238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.220238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.220238 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -216.333 Base-Backbone interact. energy: -0.104 local terms energy: -229.035996 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -519.078940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.078940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078940 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -155.141 Base-Backbone interact. energy: 0.947 local terms energy: -200.409940 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -42.604 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -501.373504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.373504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.373504 (E_RNA) where: Base-Base interactions energy: -284.016 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.684 local terms energy: -216.673396 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -356.754947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.754947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.754947 (E_RNA) where: Base-Base interactions energy: -196.847 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.756 local terms energy: -159.151395 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -14.794 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -338.400099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.400099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.400099 (E_RNA) where: Base-Base interactions energy: -187.396 where: short stacking energy: -108.626 Base-Backbone interact. energy: 3.241 local terms energy: -154.245092 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -8.575 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -289.262685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.262685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.262685 (E_RNA) where: Base-Base interactions energy: -138.005 where: short stacking energy: -84.926 Base-Backbone interact. energy: -0.531 local terms energy: -150.727230 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -209.385771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.385771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385771 (E_RNA) where: Base-Base interactions energy: -75.016 where: short stacking energy: -61.595 Base-Backbone interact. energy: 5.086 local terms energy: -139.455973 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -185.052618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.052618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.052618 (E_RNA) where: Base-Base interactions energy: -54.651 where: short stacking energy: -46.282 Base-Backbone interact. energy: 0.063 local terms energy: -130.464215 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -25.208 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -182.696668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.696668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.696668 (E_RNA) where: Base-Base interactions energy: -53.276 where: short stacking energy: -49.612 Base-Backbone interact. energy: -0.205 local terms energy: -129.216084 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: 0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -686.257062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.257062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.257062 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -213.581 Base-Backbone interact. energy: -0.335 local terms energy: -242.026732 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -626.753589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.753589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.753589 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -203.890 Base-Backbone interact. energy: 0.269 local terms energy: -243.892238 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -63.876 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -514.591256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.591256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.591256 (E_RNA) where: Base-Base interactions energy: -305.077 where: short stacking energy: -166.928 Base-Backbone interact. energy: 1.599 local terms energy: -211.112760 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -19.111 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -551.409983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.409983 (E_RNA) where: Base-Base interactions energy: -335.000 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.588 local terms energy: -215.822106 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -397.220160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.220160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.220160 (E_RNA) where: Base-Base interactions energy: -225.657 where: short stacking energy: -127.917 Base-Backbone interact. energy: -1.473 local terms energy: -170.090633 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -418.354767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.354767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.354767 (E_RNA) where: Base-Base interactions energy: -241.813 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.667 local terms energy: -175.875174 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -272.547604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.547604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.547604 (E_RNA) where: Base-Base interactions energy: -118.819 where: short stacking energy: -72.488 Base-Backbone interact. energy: -1.171 local terms energy: -152.556950 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -204.880460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.880460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.880460 (E_RNA) where: Base-Base interactions energy: -82.382 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.763 local terms energy: -121.734945 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: 4.983 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: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -203.654672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.654672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.654672 (E_RNA) where: Base-Base interactions energy: -79.451 where: short stacking energy: -55.298 Base-Backbone interact. energy: -1.181 local terms energy: -123.021976 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: 2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -187.790864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.790864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.790864 (E_RNA) where: Base-Base interactions energy: -57.909 where: short stacking energy: -57.820 Base-Backbone interact. energy: -0.935 local terms energy: -128.947139 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -30.454 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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -673.134661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.134661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.134661 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -226.014 Base-Backbone interact. energy: 0.715 local terms energy: -246.893943 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -628.936153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.936153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.936153 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -205.940 Base-Backbone interact. energy: -0.322 local terms energy: -232.381238 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -494.500736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.500736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.500736 (E_RNA) where: Base-Base interactions energy: -277.259 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.302 local terms energy: -216.939543 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -557.479415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.479415 (E_RNA) where: Base-Base interactions energy: -334.599 where: short stacking energy: -179.787 Base-Backbone interact. energy: 2.264 local terms energy: -225.144471 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -352.894040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.894040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.894040 (E_RNA) where: Base-Base interactions energy: -181.109 where: short stacking energy: -108.739 Base-Backbone interact. energy: 1.822 local terms energy: -173.607211 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -415.503291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.503291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.503291 (E_RNA) where: Base-Base interactions energy: -226.703 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.751 local terms energy: -188.048528 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -36.445 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -292.369695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.369695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.369695 (E_RNA) where: Base-Base interactions energy: -138.676 where: short stacking energy: -93.590 Base-Backbone interact. energy: 1.385 local terms energy: -155.078668 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -11.851 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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -213.684248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.684248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.684248 (E_RNA) where: Base-Base interactions energy: -71.792 where: short stacking energy: -68.179 Base-Backbone interact. energy: 1.227 local terms energy: -143.119134 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: 1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -197.191431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.191431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.191431 (E_RNA) where: Base-Base interactions energy: -75.713 where: short stacking energy: -58.913 Base-Backbone interact. energy: 1.602 local terms energy: -123.079535 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -1.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -205.966501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.966501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.966501 (E_RNA) where: Base-Base interactions energy: -63.932 where: short stacking energy: -53.618 Base-Backbone interact. energy: 4.808 local terms energy: -146.842687 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -3.821 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -669.851151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.851151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.851151 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -220.402 Base-Backbone interact. energy: -0.638 local terms energy: -246.632829 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -612.820980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.820980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.820980 (E_RNA) where: Base-Base interactions energy: -372.327 where: short stacking energy: -202.573 Base-Backbone interact. energy: 0.629 local terms energy: -241.122422 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -543.740530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.740530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740530 (E_RNA) where: Base-Base interactions energy: -326.899 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.363 local terms energy: -216.478470 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -49.201 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -465.143575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.143575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.143575 (E_RNA) where: Base-Base interactions energy: -273.845 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.347 local terms energy: -190.950765 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -447.036397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.036397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.036397 (E_RNA) where: Base-Base interactions energy: -262.852 where: short stacking energy: -153.471 Base-Backbone interact. energy: 1.569 local terms energy: -185.753023 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -26.971 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -336.781932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.781932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.781932 (E_RNA) where: Base-Base interactions energy: -168.852 where: short stacking energy: -89.325 Base-Backbone interact. energy: -0.264 local terms energy: -167.665367 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -17.005 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -302.389638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.389638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.389638 (E_RNA) where: Base-Base interactions energy: -147.839 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.908 local terms energy: -153.642411 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -214.883386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.883386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.883386 (E_RNA) where: Base-Base interactions energy: -66.339 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.955 local terms energy: -147.589507 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: 1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -225.094942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.094942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.094942 (E_RNA) where: Base-Base interactions energy: -70.515 where: short stacking energy: -68.857 Base-Backbone interact. energy: 1.415 local terms energy: -155.994803 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -5.700 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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -188.258266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.258266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.258266 (E_RNA) where: Base-Base interactions energy: -47.007 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.741 local terms energy: -140.510275 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: 6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -670.723628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.723628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.723628 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -208.275 Base-Backbone interact. energy: -2.101 local terms energy: -235.141091 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -63.107 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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -612.330641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330641 (E_RNA) where: Base-Base interactions energy: -377.764 where: short stacking energy: -200.357 Base-Backbone interact. energy: -0.197 local terms energy: -234.369606 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -529.176316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.176316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.176316 (E_RNA) where: Base-Base interactions energy: -321.040 where: short stacking energy: -166.550 Base-Backbone interact. energy: 0.316 local terms energy: -208.452751 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -46.384 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -505.831978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.831978 (E_RNA) where: Base-Base interactions energy: -305.843 where: short stacking energy: -155.470 Base-Backbone interact. energy: 2.625 local terms energy: -202.613842 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -42.713 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -427.851903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.851903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.851903 (E_RNA) where: Base-Base interactions energy: -240.709 where: short stacking energy: -133.791 Base-Backbone interact. energy: 0.422 local terms energy: -187.564759 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -41.331 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: 241 Temperature: 1.150000 Total energy: -339.777080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.777080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.777080 (E_RNA) where: Base-Base interactions energy: -179.383 where: short stacking energy: -102.071 Base-Backbone interact. energy: -0.809 local terms energy: -159.585340 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -14.008 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: 241 Temperature: 1.200000 Total energy: -311.957427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.957427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.957427 (E_RNA) where: Base-Base interactions energy: -165.669 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.814 local terms energy: -145.474767 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -220.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.213413 (E_RNA) where: Base-Base interactions energy: -76.136 where: short stacking energy: -63.117 Base-Backbone interact. energy: 0.078 local terms energy: -144.155798 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: 1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -240.290740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.290740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.290740 (E_RNA) where: Base-Base interactions energy: -117.152 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.917 local terms energy: -122.221561 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -18.626 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -187.755197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.755197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.755197 (E_RNA) where: Base-Base interactions energy: -45.324 where: short stacking energy: -39.853 Base-Backbone interact. energy: -0.776 local terms energy: -141.654937 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -642.514045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.514045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.514045 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -210.462 Base-Backbone interact. energy: -0.254 local terms energy: -240.311039 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -66.547 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -644.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.067322 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -197.090 Base-Backbone interact. energy: 1.028 local terms energy: -231.349483 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -524.685263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.685263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.685263 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -158.806 Base-Backbone interact. energy: 0.326 local terms energy: -210.886556 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -494.308605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.308605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.308605 (E_RNA) where: Base-Base interactions energy: -299.074 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.300 local terms energy: -194.935326 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -33.430 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -428.695412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.695412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.695412 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -119.810 Base-Backbone interact. energy: 4.002 local terms energy: -176.414673 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -345.403090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.403090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.403090 (E_RNA) where: Base-Base interactions energy: -175.647 where: short stacking energy: -111.300 Base-Backbone interact. energy: -1.204 local terms energy: -168.552027 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -276.667646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.667646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.667646 (E_RNA) where: Base-Base interactions energy: -124.828 where: short stacking energy: -80.369 Base-Backbone interact. energy: 1.378 local terms energy: -153.217256 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -226.732287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.732287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.732287 (E_RNA) where: Base-Base interactions energy: -75.343 where: short stacking energy: -55.171 Base-Backbone interact. energy: -0.586 local terms energy: -150.802973 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: 3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -199.082215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.082215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.082215 (E_RNA) where: Base-Base interactions energy: -65.036 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.939 local terms energy: -133.106891 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: 8.645 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -186.606460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.606460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.606460 (E_RNA) where: Base-Base interactions energy: -59.951 where: short stacking energy: -55.966 Base-Backbone interact. energy: 1.418 local terms energy: -128.073411 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -628.370462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.370462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.370462 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -200.688 Base-Backbone interact. energy: -0.986 local terms energy: -235.624337 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -644.180125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.180125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.180125 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -201.289 Base-Backbone interact. energy: 0.225 local terms energy: -223.361052 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -516.164351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.164351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.164351 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -146.328 Base-Backbone interact. energy: -1.275 local terms energy: -194.092869 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -34.233 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -461.559267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.559267 (E_RNA) where: Base-Base interactions energy: -270.190 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.113 local terms energy: -191.256507 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -439.850453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.850453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.850453 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -132.590 Base-Backbone interact. energy: -0.154 local terms energy: -170.890989 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -35.251 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: 243 Temperature: 1.150000 Total energy: -314.283731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.283731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.283731 (E_RNA) where: Base-Base interactions energy: -154.148 where: short stacking energy: -99.934 Base-Backbone interact. energy: -0.555 local terms energy: -159.579977 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -17.245 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -310.683867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.683867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.683867 (E_RNA) where: Base-Base interactions energy: -140.467 where: short stacking energy: -82.463 Base-Backbone interact. energy: -1.289 local terms energy: -168.928088 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -11.902 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -218.927154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.927154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.927154 (E_RNA) where: Base-Base interactions energy: -70.076 where: short stacking energy: -63.447 Base-Backbone interact. energy: 1.278 local terms energy: -150.129511 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: 0.342 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -213.715682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.715682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.715682 (E_RNA) where: Base-Base interactions energy: -94.746 where: short stacking energy: -58.311 Base-Backbone interact. energy: 0.901 local terms energy: -119.870983 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -185.168490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.168490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.168490 (E_RNA) where: Base-Base interactions energy: -59.994 where: short stacking energy: -39.742 Base-Backbone interact. energy: -1.439 local terms energy: -123.735708 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: 8.097 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -685.783574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.783574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.783574 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -221.789 Base-Backbone interact. energy: -0.623 local terms energy: -251.318549 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -70.561 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -630.422597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.422597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.422597 (E_RNA) where: Base-Base interactions energy: -386.711 where: short stacking energy: -203.131 Base-Backbone interact. energy: -1.154 local terms energy: -242.558172 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -37.231 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -469.266002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.266002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.266002 (E_RNA) where: Base-Base interactions energy: -269.921 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.974 local terms energy: -198.370419 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -517.017020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.017020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.017020 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -143.899 Base-Backbone interact. energy: 1.091 local terms energy: -195.597876 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -38.623 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -436.905637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.905637 (E_RNA) where: Base-Base interactions energy: -254.779 where: short stacking energy: -116.437 Base-Backbone interact. energy: -1.239 local terms energy: -180.887674 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -35.419 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: 244 Temperature: 1.150000 Total energy: -317.765274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.765274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.765274 (E_RNA) where: Base-Base interactions energy: -159.637 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.703 local terms energy: -157.425294 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -302.153349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.153349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.153349 (E_RNA) where: Base-Base interactions energy: -142.242 where: short stacking energy: -72.665 Base-Backbone interact. energy: -0.712 local terms energy: -159.199223 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -4.141 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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -239.004869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.004869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.004869 (E_RNA) where: Base-Base interactions energy: -89.266 where: short stacking energy: -76.785 Base-Backbone interact. energy: -1.079 local terms energy: -148.659546 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -189.541413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.541413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.541413 (E_RNA) where: Base-Base interactions energy: -79.646 where: short stacking energy: -60.195 Base-Backbone interact. energy: -0.119 local terms energy: -109.776370 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: 6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -177.535985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.535985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.535985 (E_RNA) where: Base-Base interactions energy: -47.438 where: short stacking energy: -28.785 Base-Backbone interact. energy: 0.685 local terms energy: -130.783338 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: 8.384 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -668.532375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.532375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.532375 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -210.718 Base-Backbone interact. energy: -0.116 local terms energy: -245.306917 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -615.101471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.101471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.101471 (E_RNA) where: Base-Base interactions energy: -383.763 where: short stacking energy: -201.723 Base-Backbone interact. energy: -0.955 local terms energy: -230.384240 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -488.297207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.297207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297207 (E_RNA) where: Base-Base interactions energy: -284.306 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.182 local terms energy: -203.809342 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -493.471986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.471986 (E_RNA) where: Base-Base interactions energy: -295.134 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.352 local terms energy: -197.985987 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -460.546368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.546368 (E_RNA) where: Base-Base interactions energy: -276.421 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.758 local terms energy: -183.366943 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -317.897949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.897949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.897949 (E_RNA) where: Base-Base interactions energy: -162.311 where: short stacking energy: -99.414 Base-Backbone interact. energy: 0.154 local terms energy: -155.741071 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -309.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.695438 (E_RNA) where: Base-Base interactions energy: -147.037 where: short stacking energy: -82.472 Base-Backbone interact. energy: -0.150 local terms energy: -162.508245 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -16.871 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -209.710308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.710308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.710308 (E_RNA) where: Base-Base interactions energy: -74.937 where: short stacking energy: -59.950 Base-Backbone interact. energy: -1.107 local terms energy: -133.666787 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -186.970895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.970895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.970895 (E_RNA) where: Base-Base interactions energy: -54.316 where: short stacking energy: -42.882 Base-Backbone interact. energy: -0.736 local terms energy: -131.918236 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.907 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -195.671137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.671137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.671137 (E_RNA) where: Base-Base interactions energy: -68.464 where: short stacking energy: -54.444 Base-Backbone interact. energy: -1.337 local terms energy: -125.870910 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -670.786176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.786176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.786176 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -203.678 Base-Backbone interact. energy: -0.216 local terms energy: -236.855401 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -630.190596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.190596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.190596 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -201.706 Base-Backbone interact. energy: -0.659 local terms energy: -249.516434 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -71.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -487.924688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.924688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.924688 (E_RNA) where: Base-Base interactions energy: -295.164 where: short stacking energy: -153.004 Base-Backbone interact. energy: 0.993 local terms energy: -193.754210 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -31.596 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -439.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.475868 (E_RNA) where: Base-Base interactions energy: -257.969 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.988 local terms energy: -180.518958 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -474.285369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.285369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.285369 (E_RNA) where: Base-Base interactions energy: -287.551 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.971 local terms energy: -185.763819 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -40.702 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -329.592272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.592272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592272 (E_RNA) where: Base-Base interactions energy: -158.590 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.776 local terms energy: -170.226673 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -8.330 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: 246 Temperature: 1.200000 Total energy: -318.032866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.032866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.032866 (E_RNA) where: Base-Base interactions energy: -153.875 where: short stacking energy: -91.144 Base-Backbone interact. energy: -0.074 local terms energy: -164.084146 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -220.780095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.780095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.780095 (E_RNA) where: Base-Base interactions energy: -65.165 where: short stacking energy: -54.559 Base-Backbone interact. energy: 1.153 local terms energy: -156.768284 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -25.687 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -202.155068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.155068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.155068 (E_RNA) where: Base-Base interactions energy: -73.384 where: short stacking energy: -61.650 Base-Backbone interact. energy: 0.353 local terms energy: -129.123783 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -195.103106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.103106 (E_RNA) where: Base-Base interactions energy: -55.326 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.893 local terms energy: -138.884445 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: 4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -664.793149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.793149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.793149 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -203.997 Base-Backbone interact. energy: -0.488 local terms energy: -244.138659 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -627.252439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.252439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.252439 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -213.263 Base-Backbone interact. energy: 0.295 local terms energy: -219.556783 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -471.919174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.919174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.919174 (E_RNA) where: Base-Base interactions energy: -266.332 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.234 local terms energy: -205.353316 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -35.449 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -499.189157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.189157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189157 (E_RNA) where: Base-Base interactions energy: -292.379 where: short stacking energy: -147.303 Base-Backbone interact. energy: -1.789 local terms energy: -205.020460 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -442.864906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.864906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.864906 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -139.897 Base-Backbone interact. energy: 0.167 local terms energy: -190.959193 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -322.153301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.153301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.153301 (E_RNA) where: Base-Base interactions energy: -167.441 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.675 local terms energy: -154.037375 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -295.023972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.023972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.023972 (E_RNA) where: Base-Base interactions energy: -150.195 where: short stacking energy: -90.969 Base-Backbone interact. energy: 3.919 local terms energy: -148.748410 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -218.330343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.330343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.330343 (E_RNA) where: Base-Base interactions energy: -67.139 where: short stacking energy: -58.611 Base-Backbone interact. energy: -1.004 local terms energy: -150.188011 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -187.233531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.233531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.233531 (E_RNA) where: Base-Base interactions energy: -55.892 where: short stacking energy: -52.265 Base-Backbone interact. energy: 0.254 local terms energy: -131.595839 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: 1.623 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -198.180576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.180576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.180576 (E_RNA) where: Base-Base interactions energy: -78.527 where: short stacking energy: -56.629 Base-Backbone interact. energy: -1.073 local terms energy: -118.580315 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: 4.273 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -667.718080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.718080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.718080 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -224.029 Base-Backbone interact. energy: -0.173 local terms energy: -237.312131 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -66.437 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -621.285805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.285805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.285805 (E_RNA) where: Base-Base interactions energy: -388.867 where: short stacking energy: -190.748 Base-Backbone interact. energy: -1.917 local terms energy: -230.501284 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -565.972069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.972069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.972069 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -181.866 Base-Backbone interact. energy: 1.333 local terms energy: -216.204774 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -459.358667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.358667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.358667 (E_RNA) where: Base-Base interactions energy: -276.116 where: short stacking energy: -141.465 Base-Backbone interact. energy: 0.721 local terms energy: -183.963254 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -456.617702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.617702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.617702 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -119.632 Base-Backbone interact. energy: 1.232 local terms energy: -209.251150 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -315.232600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.232600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.232600 (E_RNA) where: Base-Base interactions energy: -158.123 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.319 local terms energy: -156.791111 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -21.418 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -347.372835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.372835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.372835 (E_RNA) where: Base-Base interactions energy: -205.954 where: short stacking energy: -100.626 Base-Backbone interact. energy: 4.474 local terms energy: -145.892750 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -17.337 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -207.104423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.104423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.104423 (E_RNA) where: Base-Base interactions energy: -74.006 where: short stacking energy: -49.577 Base-Backbone interact. energy: -1.481 local terms energy: -131.617413 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -212.011308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.011308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.011308 (E_RNA) where: Base-Base interactions energy: -75.320 where: short stacking energy: -52.935 Base-Backbone interact. energy: 0.541 local terms energy: -137.232443 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -193.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.033878 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -54.137 Base-Backbone interact. energy: 0.276 local terms energy: -131.423492 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -6.143 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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -669.243271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.243271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.243271 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -202.429 Base-Backbone interact. energy: -0.928 local terms energy: -231.948008 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -621.744236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.744236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.744236 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -203.387 Base-Backbone interact. energy: -0.306 local terms energy: -227.781555 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -566.211713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.211713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211713 (E_RNA) where: Base-Base interactions energy: -348.602 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.683 local terms energy: -216.926665 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -55.436 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: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -476.308485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.308485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.308485 (E_RNA) where: Base-Base interactions energy: -289.741 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.359 local terms energy: -186.208352 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -441.407204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.407204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.407204 (E_RNA) where: Base-Base interactions energy: -247.716 where: short stacking energy: -134.454 Base-Backbone interact. energy: -0.140 local terms energy: -193.550504 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -394.345727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.345727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.345727 (E_RNA) where: Base-Base interactions energy: -235.273 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.520 local terms energy: -158.552079 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -18.474 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: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -310.766092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.766092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.766092 (E_RNA) where: Base-Base interactions energy: -155.973 where: short stacking energy: -84.603 Base-Backbone interact. energy: 1.214 local terms energy: -156.006617 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -10.405 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -214.149472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.149472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.149472 (E_RNA) where: Base-Base interactions energy: -77.724 where: short stacking energy: -74.464 Base-Backbone interact. energy: 0.021 local terms energy: -136.446817 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -8.652 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -220.203071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.203071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.203071 (E_RNA) where: Base-Base interactions energy: -87.496 where: short stacking energy: -62.404 Base-Backbone interact. energy: -1.496 local terms energy: -131.211252 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -184.725327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.725327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.725327 (E_RNA) where: Base-Base interactions energy: -62.870 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.546 local terms energy: -121.309286 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: 4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -647.381983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.381983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.381983 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -208.103 Base-Backbone interact. energy: -1.066 local terms energy: -229.884266 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -652.973225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.973225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.973225 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -206.085 Base-Backbone interact. energy: 0.257 local terms energy: -239.217935 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -547.822757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.822757 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -161.019 Base-Backbone interact. energy: 2.092 local terms energy: -200.676007 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -30.056 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -487.977170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.977170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.977170 (E_RNA) where: Base-Base interactions energy: -299.951 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.567 local terms energy: -187.459290 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -401.561378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.561378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.561378 (E_RNA) where: Base-Base interactions energy: -222.136 where: short stacking energy: -117.867 Base-Backbone interact. energy: -2.591 local terms energy: -176.834406 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -413.633332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.633332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.633332 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.387 local terms energy: -188.940537 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -211.278059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.278059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.278059 (E_RNA) where: Base-Base interactions energy: -80.526 where: short stacking energy: -82.137 Base-Backbone interact. energy: -0.704 local terms energy: -130.048563 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -269.217716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.217716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.217716 (E_RNA) where: Base-Base interactions energy: -131.950 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.417 local terms energy: -136.850375 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -188.733985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.733985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.733985 (E_RNA) where: Base-Base interactions energy: -76.587 where: short stacking energy: -64.614 Base-Backbone interact. energy: -0.573 local terms energy: -111.574119 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: 5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -181.968048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.968048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.968048 (E_RNA) where: Base-Base interactions energy: -50.699 where: short stacking energy: -43.586 Base-Backbone interact. energy: -1.494 local terms energy: -129.775390 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: 1.134 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -631.531458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.531458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.531458 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -213.758 Base-Backbone interact. energy: 0.938 local terms energy: -240.432388 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -668.651221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.651221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.651221 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -209.295 Base-Backbone interact. energy: 0.371 local terms energy: -238.468356 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -526.100521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.100521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.100521 (E_RNA) where: Base-Base interactions energy: -319.243 where: short stacking energy: -150.106 Base-Backbone interact. energy: -2.294 local terms energy: -204.563797 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -470.946936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.946936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.946936 (E_RNA) where: Base-Base interactions energy: -274.583 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.372 local terms energy: -195.991832 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -408.745710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.745710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.745710 (E_RNA) where: Base-Base interactions energy: -233.503 where: short stacking energy: -136.751 Base-Backbone interact. energy: 0.829 local terms energy: -176.071694 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -386.742747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.742747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.742747 (E_RNA) where: Base-Base interactions energy: -216.512 where: short stacking energy: -119.373 Base-Backbone interact. energy: -0.480 local terms energy: -169.750786 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -241.851911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.851911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.851911 (E_RNA) where: Base-Base interactions energy: -92.159 where: short stacking energy: -84.275 Base-Backbone interact. energy: -1.178 local terms energy: -148.514251 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -289.265348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.265348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.265348 (E_RNA) where: Base-Base interactions energy: -135.894 where: short stacking energy: -85.453 Base-Backbone interact. energy: -0.381 local terms energy: -152.990658 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -12.026 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -207.352637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.352637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.352637 (E_RNA) where: Base-Base interactions energy: -73.731 where: short stacking energy: -52.977 Base-Backbone interact. energy: -0.117 local terms energy: -133.504515 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -193.810120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.810120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.810120 (E_RNA) where: Base-Base interactions energy: -65.183 where: short stacking energy: -47.608 Base-Backbone interact. energy: 0.354 local terms energy: -128.981289 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: 8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -677.887945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.887945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.887945 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -208.610 Base-Backbone interact. energy: -0.625 local terms energy: -246.418433 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -611.320588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.320588 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -205.871 Base-Backbone interact. energy: -0.402 local terms energy: -231.891281 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -60.627 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -516.433921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.433921 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -157.183 Base-Backbone interact. energy: -1.808 local terms energy: -205.671907 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -484.669831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.669831 (E_RNA) where: Base-Base interactions energy: -293.007 where: short stacking energy: -158.514 Base-Backbone interact. energy: 0.213 local terms energy: -191.875294 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -426.611413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.611413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.611413 (E_RNA) where: Base-Base interactions energy: -244.425 where: short stacking energy: -125.429 Base-Backbone interact. energy: 0.061 local terms energy: -182.247598 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -315.263228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.263228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.263228 (E_RNA) where: Base-Base interactions energy: -153.276 where: short stacking energy: -92.031 Base-Backbone interact. energy: 0.564 local terms energy: -162.551312 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -15.171 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -301.564438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.564438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.564438 (E_RNA) where: Base-Base interactions energy: -136.673 where: short stacking energy: -80.232 Base-Backbone interact. energy: -1.179 local terms energy: -163.711636 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -263.942439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.942439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.942439 (E_RNA) where: Base-Base interactions energy: -132.101 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.597 local terms energy: -131.244351 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -202.735631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.735631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.735631 (E_RNA) where: Base-Base interactions energy: -73.788 where: short stacking energy: -45.025 Base-Backbone interact. energy: 0.129 local terms energy: -129.076322 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: 6.011 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -187.509001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.509001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.509001 (E_RNA) where: Base-Base interactions energy: -67.790 where: short stacking energy: -57.297 Base-Backbone interact. energy: 0.515 local terms energy: -120.233798 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: 9.683 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: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -671.277373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.277373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.277373 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -210.614 Base-Backbone interact. energy: -0.625 local terms energy: -254.807808 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -606.279550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.279550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279550 (E_RNA) where: Base-Base interactions energy: -371.917 where: short stacking energy: -204.157 Base-Backbone interact. energy: -1.514 local terms energy: -232.848518 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -520.146012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.146012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.146012 (E_RNA) where: Base-Base interactions energy: -311.278 where: short stacking energy: -152.663 Base-Backbone interact. energy: 0.244 local terms energy: -209.111547 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -32.040 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -475.460638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.460638 (E_RNA) where: Base-Base interactions energy: -284.071 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.646 local terms energy: -190.743883 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -38.966 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -512.816491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.816491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.816491 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -178.526 Base-Backbone interact. energy: 2.956 local terms energy: -211.873717 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -327.309261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.309261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.309261 (E_RNA) where: Base-Base interactions energy: -159.314 where: short stacking energy: -92.863 Base-Backbone interact. energy: -2.080 local terms energy: -165.915546 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -301.882040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.882040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.882040 (E_RNA) where: Base-Base interactions energy: -154.323 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.538 local terms energy: -147.020881 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -10.741 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -266.468328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.468328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.468328 (E_RNA) where: Base-Base interactions energy: -122.908 where: short stacking energy: -82.562 Base-Backbone interact. energy: 4.898 local terms energy: -148.458538 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -15.908 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -186.487187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.487187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.487187 (E_RNA) where: Base-Base interactions energy: -66.661 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.198 local terms energy: -119.627778 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: 3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -200.663534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.663534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.663534 (E_RNA) where: Base-Base interactions energy: -83.717 where: short stacking energy: -60.990 Base-Backbone interact. energy: 0.852 local terms energy: -117.799048 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -663.717075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.717075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.717075 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -211.506 Base-Backbone interact. energy: 0.901 local terms energy: -239.265806 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -73.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -608.379034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379034 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -219.583 Base-Backbone interact. energy: 1.862 local terms energy: -229.341848 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -62.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -491.131886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.131886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.131886 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.361 local terms energy: -201.504066 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -433.398149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.398149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.398149 (E_RNA) where: Base-Base interactions energy: -254.795 where: short stacking energy: -123.004 Base-Backbone interact. energy: -1.970 local terms energy: -176.633599 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -21.737 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: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -515.804822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.804822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.804822 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -146.205 Base-Backbone interact. energy: -1.321 local terms energy: -213.336104 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -347.928909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.928909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.928909 (E_RNA) where: Base-Base interactions energy: -173.822 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.738 local terms energy: -173.368868 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -11.080 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: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -319.481935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.481935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481935 (E_RNA) where: Base-Base interactions energy: -157.024 where: short stacking energy: -89.888 Base-Backbone interact. energy: 1.612 local terms energy: -164.069271 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -13.140 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -243.182651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.182651 (E_RNA) where: Base-Base interactions energy: -113.056 where: short stacking energy: -44.150 Base-Backbone interact. energy: 0.264 local terms energy: -130.389777 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: 7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -196.383742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.383742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.383742 (E_RNA) where: Base-Base interactions energy: -58.594 where: short stacking energy: -53.984 Base-Backbone interact. energy: 0.227 local terms energy: -138.016752 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -0.171 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -197.130576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.130576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.130576 (E_RNA) where: Base-Base interactions energy: -69.913 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.422 local terms energy: -126.794890 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: 5.351 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -675.644769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.644769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.644769 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -203.790 Base-Backbone interact. energy: -0.748 local terms energy: -249.908979 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -30.645 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.820590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820590 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -198.234 Base-Backbone interact. energy: 0.318 local terms energy: -231.653125 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -523.744269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.744269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.744269 (E_RNA) where: Base-Base interactions energy: -315.364 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.410 local terms energy: -207.971155 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -507.378666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.378666 (E_RNA) where: Base-Base interactions energy: -302.458 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.899 local terms energy: -204.021689 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -410.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.729520 (E_RNA) where: Base-Base interactions energy: -231.044 where: short stacking energy: -114.403 Base-Backbone interact. energy: 1.239 local terms energy: -180.925456 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -302.589975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.589975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.589975 (E_RNA) where: Base-Base interactions energy: -155.926 where: short stacking energy: -111.494 Base-Backbone interact. energy: -1.273 local terms energy: -145.391126 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -19.937 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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -354.735429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.735429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.735429 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -97.779 Base-Backbone interact. energy: -1.169 local terms energy: -161.030277 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -11.981 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: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -217.275524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.275524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.275524 (E_RNA) where: Base-Base interactions energy: -77.354 where: short stacking energy: -56.343 Base-Backbone interact. energy: 0.793 local terms energy: -140.714977 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: 10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -199.446554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.446554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.446554 (E_RNA) where: Base-Base interactions energy: -68.884 where: short stacking energy: -44.982 Base-Backbone interact. energy: 0.338 local terms energy: -130.899863 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: 5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -170.057294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.057294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.057294 (E_RNA) where: Base-Base interactions energy: -55.666 where: short stacking energy: -55.045 Base-Backbone interact. energy: -0.387 local terms energy: -114.004197 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: 1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -674.399576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.399576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.399576 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -217.309 Base-Backbone interact. energy: -0.369 local terms energy: -229.611166 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -67.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.058719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058719 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -188.028 Base-Backbone interact. energy: -0.693 local terms energy: -239.891303 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -547.490438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.490438 (E_RNA) where: Base-Base interactions energy: -327.624 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.986 local terms energy: -218.881062 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -29.470 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -508.172877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.172877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.172877 (E_RNA) where: Base-Base interactions energy: -309.183 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.314 local terms energy: -198.675969 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -418.136350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.136350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.136350 (E_RNA) where: Base-Base interactions energy: -227.526 where: short stacking energy: -122.419 Base-Backbone interact. energy: 1.718 local terms energy: -192.328226 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -32.530 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -341.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.598178 (E_RNA) where: Base-Base interactions energy: -178.360 where: short stacking energy: -113.175 Base-Backbone interact. energy: 0.858 local terms energy: -164.096600 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -25.145 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: 256 Temperature: 1.200000 Total energy: -338.946823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.946823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.946823 (E_RNA) where: Base-Base interactions energy: -176.855 where: short stacking energy: -105.401 Base-Backbone interact. energy: -0.656 local terms energy: -161.435853 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -250.471158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.471158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.471158 (E_RNA) where: Base-Base interactions energy: -95.802 where: short stacking energy: -48.958 Base-Backbone interact. energy: -0.405 local terms energy: -154.264100 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -221.075666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.075666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.075666 (E_RNA) where: Base-Base interactions energy: -88.764 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.350 local terms energy: -131.962521 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -180.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.491901 (E_RNA) where: Base-Base interactions energy: -46.118 where: short stacking energy: -37.946 Base-Backbone interact. energy: -0.368 local terms energy: -134.005863 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -671.714735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.714735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.714735 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -214.726 Base-Backbone interact. energy: 0.729 local terms energy: -230.366659 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -594.377164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.377164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377164 (E_RNA) where: Base-Base interactions energy: -367.290 where: short stacking energy: -196.832 Base-Backbone interact. energy: 1.796 local terms energy: -228.883050 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -543.522125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.522125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522125 (E_RNA) where: Base-Base interactions energy: -333.537 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.556 local terms energy: -209.428735 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -502.167753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.167753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167753 (E_RNA) where: Base-Base interactions energy: -291.151 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.235 local terms energy: -210.781997 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -44.682 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -412.334133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.334133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.334133 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.207 local terms energy: -175.344732 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -380.018473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.018473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.018473 (E_RNA) where: Base-Base interactions energy: -211.317 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.661 local terms energy: -168.040787 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -300.283674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.283674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.283674 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -84.164 Base-Backbone interact. energy: -1.227 local terms energy: -147.555422 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -13.044 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -241.655455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.655455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.655455 (E_RNA) where: Base-Base interactions energy: -78.730 where: short stacking energy: -58.940 Base-Backbone interact. energy: 2.121 local terms energy: -165.046727 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -218.126191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.126191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.126191 (E_RNA) where: Base-Base interactions energy: -93.068 where: short stacking energy: -71.401 Base-Backbone interact. energy: 0.106 local terms energy: -125.164133 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -179.769692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.769692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.769692 (E_RNA) where: Base-Base interactions energy: -67.481 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.567 local terms energy: -111.721188 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: 2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -662.634303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.634303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.634303 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -211.463 Base-Backbone interact. energy: 2.285 local terms energy: -240.649067 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -594.949221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949221 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -194.024 Base-Backbone interact. energy: -0.398 local terms energy: -211.073611 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -566.792358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792358 (E_RNA) where: Base-Base interactions energy: -338.901 where: short stacking energy: -187.498 Base-Backbone interact. energy: -0.131 local terms energy: -227.761218 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -32.188 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -526.345239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.345239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.345239 (E_RNA) where: Base-Base interactions energy: -319.145 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.364 local terms energy: -206.836147 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -383.700211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.700211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.700211 (E_RNA) where: Base-Base interactions energy: -199.395 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.667 local terms energy: -183.638515 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -387.603703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.603703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.603703 (E_RNA) where: Base-Base interactions energy: -219.765 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.098 local terms energy: -167.740865 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -290.662571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.662571 (E_RNA) where: Base-Base interactions energy: -127.388 where: short stacking energy: -72.898 Base-Backbone interact. energy: -2.594 local terms energy: -160.680029 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -224.767657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.767657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.767657 (E_RNA) where: Base-Base interactions energy: -107.099 where: short stacking energy: -67.696 Base-Backbone interact. energy: 1.458 local terms energy: -119.126822 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: 5.077 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -184.803587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.803587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.803587 (E_RNA) where: Base-Base interactions energy: -48.459 where: short stacking energy: -44.645 Base-Backbone interact. energy: 3.145 local terms energy: -139.489737 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: 10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -183.359683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.359683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.359683 (E_RNA) where: Base-Base interactions energy: -53.114 where: short stacking energy: -52.643 Base-Backbone interact. energy: 2.067 local terms energy: -132.312735 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -18.223 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -674.197206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.197206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.197206 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -215.192 Base-Backbone interact. energy: -0.284 local terms energy: -246.736659 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -573.636305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.636305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636305 (E_RNA) where: Base-Base interactions energy: -339.964 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.786 local terms energy: -232.885739 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -55.700 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -547.827622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.827622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.827622 (E_RNA) where: Base-Base interactions energy: -320.680 where: short stacking energy: -169.352 Base-Backbone interact. energy: 0.910 local terms energy: -228.057638 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -501.322219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.322219 (E_RNA) where: Base-Base interactions energy: -313.734 where: short stacking energy: -147.246 Base-Backbone interact. energy: -1.390 local terms energy: -186.198008 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -382.257066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.257066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.257066 (E_RNA) where: Base-Base interactions energy: -208.247 where: short stacking energy: -108.651 Base-Backbone interact. energy: 2.034 local terms energy: -176.043533 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -378.212016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.212016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.212016 (E_RNA) where: Base-Base interactions energy: -199.951 where: short stacking energy: -121.745 Base-Backbone interact. energy: 0.678 local terms energy: -178.939415 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -26.520 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -308.852828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.852828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852828 (E_RNA) where: Base-Base interactions energy: -155.041 where: short stacking energy: -88.143 Base-Backbone interact. energy: -1.489 local terms energy: -152.323436 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -220.321036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.321036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321036 (E_RNA) where: Base-Base interactions energy: -86.969 where: short stacking energy: -66.493 Base-Backbone interact. energy: 1.000 local terms energy: -134.351924 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: 5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -247.791994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.791994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.791994 (E_RNA) where: Base-Base interactions energy: -120.344 where: short stacking energy: -78.250 Base-Backbone interact. energy: 2.485 local terms energy: -129.932661 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -169.827337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.827337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.827337 (E_RNA) where: Base-Base interactions energy: -43.905 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.737 local terms energy: -125.185734 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -29.660 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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -663.213067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.213067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.213067 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -207.302 Base-Backbone interact. energy: -0.663 local terms energy: -254.135083 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -573.708049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708049 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -183.298 Base-Backbone interact. energy: -0.852 local terms energy: -224.625768 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -567.945458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945458 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.890 local terms energy: -209.724574 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -487.469362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.469362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.469362 (E_RNA) where: Base-Base interactions energy: -273.957 where: short stacking energy: -143.856 Base-Backbone interact. energy: 0.836 local terms energy: -214.348722 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -47.577 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: 260 Temperature: 1.100000 Total energy: -427.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.486758 (E_RNA) where: Base-Base interactions energy: -243.404 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.350 local terms energy: -183.731808 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -365.827905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.827905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.827905 (E_RNA) where: Base-Base interactions energy: -203.676 where: short stacking energy: -93.801 Base-Backbone interact. energy: -1.782 local terms energy: -160.369058 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -332.640834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.640834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.640834 (E_RNA) where: Base-Base interactions energy: -168.530 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.419 local terms energy: -163.692449 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -23.700 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -195.065123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.065123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.065123 (E_RNA) where: Base-Base interactions energy: -64.956 where: short stacking energy: -59.474 Base-Backbone interact. energy: 1.081 local terms energy: -131.189839 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -205.360257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.360257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.360257 (E_RNA) where: Base-Base interactions energy: -67.270 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.964 local terms energy: -137.126038 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.326 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -258.378635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.378635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.378635 (E_RNA) where: Base-Base interactions energy: -117.617 where: short stacking energy: -70.937 Base-Backbone interact. energy: 0.106 local terms energy: -140.868173 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -12.423 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -669.219887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.219887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.219887 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -201.849 Base-Backbone interact. energy: -0.591 local terms energy: -237.976601 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -574.649408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649408 (E_RNA) where: Base-Base interactions energy: -347.239 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.194 local terms energy: -227.216351 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -55.728 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -601.553921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553921 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -188.031 Base-Backbone interact. energy: -0.086 local terms energy: -243.272948 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -37.484 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -498.222823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222823 (E_RNA) where: Base-Base interactions energy: -307.474 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.573 local terms energy: -190.175797 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -43.617 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -408.140431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.140431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.140431 (E_RNA) where: Base-Base interactions energy: -225.985 where: short stacking energy: -107.206 Base-Backbone interact. energy: 3.783 local terms energy: -185.938709 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -365.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.756793 (E_RNA) where: Base-Base interactions energy: -191.035 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.739 local terms energy: -173.982434 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -16.955 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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -298.755017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.755017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.755017 (E_RNA) where: Base-Base interactions energy: -130.910 where: short stacking energy: -82.527 Base-Backbone interact. energy: 0.029 local terms energy: -167.873453 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -18.711 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -210.238921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.238921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.238921 (E_RNA) where: Base-Base interactions energy: -75.027 where: short stacking energy: -68.939 Base-Backbone interact. energy: -1.293 local terms energy: -133.919095 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -197.877324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.877324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.877324 (E_RNA) where: Base-Base interactions energy: -59.394 where: short stacking energy: -53.791 Base-Backbone interact. energy: -1.840 local terms energy: -136.643123 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: 6.670 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: 261 Temperature: 1.350000 Total energy: -186.276138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.276138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.276138 (E_RNA) where: Base-Base interactions energy: -66.811 where: short stacking energy: -37.193 Base-Backbone interact. energy: 1.482 local terms energy: -120.947188 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: 5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -661.662919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.662919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.662919 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -197.787 Base-Backbone interact. energy: -0.681 local terms energy: -246.963761 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -572.710407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710407 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.203 local terms energy: -225.369583 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -56.244 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: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -532.828227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.828227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828227 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.528 local terms energy: -215.053673 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -550.806978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.806978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806978 (E_RNA) where: Base-Base interactions energy: -340.497 where: short stacking energy: -169.406 Base-Backbone interact. energy: 0.595 local terms energy: -210.905000 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -399.933627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.933627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.933627 (E_RNA) where: Base-Base interactions energy: -214.130 where: short stacking energy: -117.391 Base-Backbone interact. energy: -1.383 local terms energy: -184.420730 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -374.261688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.261688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.261688 (E_RNA) where: Base-Base interactions energy: -199.700 where: short stacking energy: -109.897 Base-Backbone interact. energy: -0.059 local terms energy: -174.503326 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -316.414101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.414101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.414101 (E_RNA) where: Base-Base interactions energy: -166.221 where: short stacking energy: -98.309 Base-Backbone interact. energy: 0.072 local terms energy: -150.264596 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -5.537 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -224.944560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.944560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.944560 (E_RNA) where: Base-Base interactions energy: -86.816 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.595 local terms energy: -137.533427 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -196.915935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.915935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.915935 (E_RNA) where: Base-Base interactions energy: -62.208 where: short stacking energy: -53.719 Base-Backbone interact. energy: -0.532 local terms energy: -134.175692 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -199.293074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.293074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.293074 (E_RNA) where: Base-Base interactions energy: -59.737 where: short stacking energy: -52.492 Base-Backbone interact. energy: -0.313 local terms energy: -139.243317 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -657.714623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.714623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.714623 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -205.454 Base-Backbone interact. energy: -0.190 local terms energy: -230.277504 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -581.983333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983333 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -173.577 Base-Backbone interact. energy: -1.259 local terms energy: -226.746389 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -59.736 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: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -541.425984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.425984 (E_RNA) where: Base-Base interactions energy: -320.434 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.987 local terms energy: -220.004603 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -48.706 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -524.079367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.079367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.079367 (E_RNA) where: Base-Base interactions energy: -311.725 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.374 local terms energy: -211.980564 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -412.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.053528 (E_RNA) where: Base-Base interactions energy: -225.349 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.186 local terms energy: -186.518199 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -351.008545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.008545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.008545 (E_RNA) where: Base-Base interactions energy: -189.059 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.707 local terms energy: -161.242491 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -13.595 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -387.008537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.008537 (E_RNA) where: Base-Base interactions energy: -214.057 where: short stacking energy: -109.286 Base-Backbone interact. energy: -1.072 local terms energy: -171.879336 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -209.422434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.422434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.422434 (E_RNA) where: Base-Base interactions energy: -72.596 where: short stacking energy: -55.593 Base-Backbone interact. energy: 3.020 local terms energy: -139.846426 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -210.410044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.410044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.410044 (E_RNA) where: Base-Base interactions energy: -83.279 where: short stacking energy: -51.012 Base-Backbone interact. energy: -0.683 local terms energy: -126.447416 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: 1.522 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -182.036555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.036555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.036555 (E_RNA) where: Base-Base interactions energy: -47.950 where: short stacking energy: -47.950 Base-Backbone interact. energy: -1.354 local terms energy: -132.732759 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: 3.034 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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -661.820743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.820743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.820743 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -204.443 Base-Backbone interact. energy: -0.223 local terms energy: -233.794549 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -67.592 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -584.166848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.166848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166848 (E_RNA) where: Base-Base interactions energy: -344.596 where: short stacking energy: -184.316 Base-Backbone interact. energy: -0.460 local terms energy: -239.110465 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -555.037856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.037856 (E_RNA) where: Base-Base interactions energy: -341.696 where: short stacking energy: -175.802 Base-Backbone interact. energy: 0.053 local terms energy: -213.394767 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -524.548782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.548782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548782 (E_RNA) where: Base-Base interactions energy: -310.468 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.423 local terms energy: -213.658616 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -32.566 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -437.142030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.142030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.142030 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.627 local terms energy: -190.270331 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -365.004424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.004424 (E_RNA) where: Base-Base interactions energy: -200.504 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.352 local terms energy: -164.148993 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -28.619 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -395.913197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.913197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.913197 (E_RNA) where: Base-Base interactions energy: -209.560 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.810 local terms energy: -185.543501 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -195.320370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320370 (E_RNA) where: Base-Base interactions energy: -51.527 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.505 local terms energy: -143.287862 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: 2.155 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -228.733806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.733806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.733806 (E_RNA) where: Base-Base interactions energy: -86.501 where: short stacking energy: -62.345 Base-Backbone interact. energy: -1.400 local terms energy: -140.832317 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -3.450 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -189.654335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.654335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.654335 (E_RNA) where: Base-Base interactions energy: -50.582 where: short stacking energy: -50.582 Base-Backbone interact. energy: -0.694 local terms energy: -138.377664 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -672.388584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.388584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.388584 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -212.379 Base-Backbone interact. energy: -0.810 local terms energy: -259.663395 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -76.469 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -574.162802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162802 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -183.182 Base-Backbone interact. energy: -0.126 local terms energy: -219.016521 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -51.703 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: 265 Temperature: 1.000000 Total energy: -544.116817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.116817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116817 (E_RNA) where: Base-Base interactions energy: -325.896 where: short stacking energy: -177.490 Base-Backbone interact. energy: -0.099 local terms energy: -218.121092 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -53.449 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -498.010615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.010615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010615 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.572 local terms energy: -203.499830 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -44.764 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -477.183833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.183833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.183833 (E_RNA) where: Base-Base interactions energy: -297.294 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.565 local terms energy: -179.324194 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -407.717184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.717184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.717184 (E_RNA) where: Base-Base interactions energy: -219.781 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.440 local terms energy: -187.495932 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -38.869 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: 265 Temperature: 1.200000 Total energy: -364.416922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.416922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.416922 (E_RNA) where: Base-Base interactions energy: -196.933 where: short stacking energy: -90.399 Base-Backbone interact. energy: -1.188 local terms energy: -166.295089 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -263.639499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.639499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.639499 (E_RNA) where: Base-Base interactions energy: -109.562 where: short stacking energy: -73.368 Base-Backbone interact. energy: 0.010 local terms energy: -154.088264 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -9.636 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -197.710496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.710496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.710496 (E_RNA) where: Base-Base interactions energy: -79.580 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.937 local terms energy: -117.194044 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: 9.229 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -170.854230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.854230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.854230 (E_RNA) where: Base-Base interactions energy: -48.452 where: short stacking energy: -44.259 Base-Backbone interact. energy: 1.024 local terms energy: -123.426255 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: 9.503 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -667.075401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.075401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.075401 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -216.097 Base-Backbone interact. energy: -0.440 local terms energy: -245.343503 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -582.398283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398283 (E_RNA) where: Base-Base interactions energy: -352.207 where: short stacking energy: -192.381 Base-Backbone interact. energy: -1.115 local terms energy: -229.076461 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -535.772440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772440 (E_RNA) where: Base-Base interactions energy: -322.010 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.193 local terms energy: -213.568684 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -497.827447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.827447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.827447 (E_RNA) where: Base-Base interactions energy: -294.242 where: short stacking energy: -147.570 Base-Backbone interact. energy: -1.361 local terms energy: -202.224606 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -416.179960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.179960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.179960 (E_RNA) where: Base-Base interactions energy: -222.192 where: short stacking energy: -116.152 Base-Backbone interact. energy: 0.068 local terms energy: -194.056425 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -27.115 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -423.893305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.893305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.893305 (E_RNA) where: Base-Base interactions energy: -258.875 where: short stacking energy: -118.528 Base-Backbone interact. energy: 0.365 local terms energy: -165.382969 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -323.690367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.690367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.690367 (E_RNA) where: Base-Base interactions energy: -181.682 where: short stacking energy: -89.746 Base-Backbone interact. energy: 0.849 local terms energy: -142.857021 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -255.618661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.618661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.618661 (E_RNA) where: Base-Base interactions energy: -108.483 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.107 local terms energy: -147.028806 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -7.910 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -197.382787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382787 (E_RNA) where: Base-Base interactions energy: -55.208 where: short stacking energy: -52.288 Base-Backbone interact. energy: 0.720 local terms energy: -142.894001 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -184.381471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.381471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.381471 (E_RNA) where: Base-Base interactions energy: -54.341 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.302 local terms energy: -129.738493 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -24.272 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -644.949390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.949390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.949390 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -213.361 Base-Backbone interact. energy: -0.049 local terms energy: -235.593799 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -588.134474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134474 (E_RNA) where: Base-Base interactions energy: -359.473 where: short stacking energy: -194.878 Base-Backbone interact. energy: -0.517 local terms energy: -228.144324 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -545.358507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358507 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -158.409 Base-Backbone interact. energy: 1.020 local terms energy: -211.497589 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.974 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -478.497929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.497929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.497929 (E_RNA) where: Base-Base interactions energy: -288.062 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.302 local terms energy: -190.133755 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -424.466555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.466555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.466555 (E_RNA) where: Base-Base interactions energy: -242.213 where: short stacking energy: -123.810 Base-Backbone interact. energy: -1.924 local terms energy: -180.330073 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -358.059864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.059864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.059864 (E_RNA) where: Base-Base interactions energy: -191.093 where: short stacking energy: -100.737 Base-Backbone interact. energy: 1.819 local terms energy: -168.786033 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -293.902963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.902963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.902963 (E_RNA) where: Base-Base interactions energy: -135.743 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.697 local terms energy: -157.463025 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -11.335 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -219.027542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.027542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.027542 (E_RNA) where: Base-Base interactions energy: -83.199 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.384 local terms energy: -135.444145 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -202.461152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.461152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.461152 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.151 local terms energy: -131.607099 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: 1.493 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -177.126921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.126921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.126921 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -52.686 Base-Backbone interact. energy: -1.044 local terms energy: -119.637523 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: 6.961 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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -672.165500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.165500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.165500 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -222.147 Base-Backbone interact. energy: -1.057 local terms energy: -249.443062 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -602.900343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900343 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -183.892 Base-Backbone interact. energy: -2.907 local terms energy: -226.562432 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -553.067112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.067112 (E_RNA) where: Base-Base interactions energy: -341.095 where: short stacking energy: -177.421 Base-Backbone interact. energy: -0.086 local terms energy: -211.886548 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -461.155610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.155610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.155610 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -129.790 Base-Backbone interact. energy: 1.259 local terms energy: -209.082661 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -381.098157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.098157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.098157 (E_RNA) where: Base-Base interactions energy: -231.446 where: short stacking energy: -101.541 Base-Backbone interact. energy: -1.366 local terms energy: -148.286178 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -7.032 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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -408.976719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.976719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.976719 (E_RNA) where: Base-Base interactions energy: -246.487 where: short stacking energy: -119.732 Base-Backbone interact. energy: 2.661 local terms energy: -165.150155 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -301.739053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.739053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.739053 (E_RNA) where: Base-Base interactions energy: -150.472 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.819 local terms energy: -150.448103 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -6.992 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -220.913161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.913161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.913161 (E_RNA) where: Base-Base interactions energy: -84.778 where: short stacking energy: -64.120 Base-Backbone interact. energy: -0.829 local terms energy: -135.306239 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: 8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -226.900728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.900728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.900728 (E_RNA) where: Base-Base interactions energy: -95.279 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.355 local terms energy: -131.266550 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -186.022605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.022605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.022605 (E_RNA) where: Base-Base interactions energy: -60.880 where: short stacking energy: -51.679 Base-Backbone interact. energy: -1.563 local terms energy: -123.580245 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: 7.042 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -668.242783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.242783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.242783 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -211.312 Base-Backbone interact. energy: 0.031 local terms energy: -244.937839 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -566.220011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220011 (E_RNA) where: Base-Base interactions energy: -344.976 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.116 local terms energy: -221.128179 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -556.471291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.471291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471291 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.486 local terms energy: -227.929230 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -35.827 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -485.905051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.905051 (E_RNA) where: Base-Base interactions energy: -299.740 where: short stacking energy: -170.926 Base-Backbone interact. energy: -1.105 local terms energy: -185.060345 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -387.406129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.406129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.406129 (E_RNA) where: Base-Base interactions energy: -211.854 where: short stacking energy: -92.705 Base-Backbone interact. energy: -1.536 local terms energy: -174.016096 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -29.259 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -415.589569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.589569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.589569 (E_RNA) where: Base-Base interactions energy: -245.473 where: short stacking energy: -123.483 Base-Backbone interact. energy: -0.714 local terms energy: -169.402721 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -308.608222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.608222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.608222 (E_RNA) where: Base-Base interactions energy: -157.410 where: short stacking energy: -84.425 Base-Backbone interact. energy: 0.107 local terms energy: -151.305375 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -11.019 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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -243.211675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.211675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.211675 (E_RNA) where: Base-Base interactions energy: -105.196 where: short stacking energy: -85.127 Base-Backbone interact. energy: -0.565 local terms energy: -137.450278 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -12.435 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -205.702879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.702879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.702879 (E_RNA) where: Base-Base interactions energy: -60.249 where: short stacking energy: -60.249 Base-Backbone interact. energy: 2.094 local terms energy: -147.548187 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -178.165374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.165374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.165374 (E_RNA) where: Base-Base interactions energy: -57.547 where: short stacking energy: -35.547 Base-Backbone interact. energy: 1.246 local terms energy: -121.864233 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 6.196 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -674.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.985046 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -204.907 Base-Backbone interact. energy: -0.204 local terms energy: -242.339949 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -572.253707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.253707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253707 (E_RNA) where: Base-Base interactions energy: -343.965 where: short stacking energy: -184.720 Base-Backbone interact. energy: -1.222 local terms energy: -227.066451 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -540.981878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.981878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.981878 (E_RNA) where: Base-Base interactions energy: -307.008 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.480 local terms energy: -233.494557 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -36.522 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: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -469.194337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.194337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.194337 (E_RNA) where: Base-Base interactions energy: -284.621 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.201 local terms energy: -184.372718 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -20.319 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: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -406.109866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.109866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.109866 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -120.240 Base-Backbone interact. energy: 2.448 local terms energy: -166.672437 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -388.366729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.366729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.366729 (E_RNA) where: Base-Base interactions energy: -204.786 where: short stacking energy: -120.969 Base-Backbone interact. energy: 0.698 local terms energy: -184.279305 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -353.498131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.498131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.498131 (E_RNA) where: Base-Base interactions energy: -170.395 where: short stacking energy: -114.199 Base-Backbone interact. energy: -0.905 local terms energy: -182.198200 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -202.380651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.380651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.380651 (E_RNA) where: Base-Base interactions energy: -74.755 where: short stacking energy: -56.347 Base-Backbone interact. energy: 1.452 local terms energy: -129.077992 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -204.055714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.055714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.055714 (E_RNA) where: Base-Base interactions energy: -51.270 where: short stacking energy: -48.616 Base-Backbone interact. energy: 0.416 local terms energy: -153.201751 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -223.371437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.371437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.371437 (E_RNA) where: Base-Base interactions energy: -67.119 where: short stacking energy: -67.119 Base-Backbone interact. energy: -0.011 local terms energy: -156.241539 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -13.503 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -674.137641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.137641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.137641 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -213.863 Base-Backbone interact. energy: -0.061 local terms energy: -245.180126 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -551.476071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476071 (E_RNA) where: Base-Base interactions energy: -328.047 where: short stacking energy: -182.192 Base-Backbone interact. energy: -0.678 local terms energy: -222.751343 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -568.123708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123708 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -189.277 Base-Backbone interact. energy: -0.788 local terms energy: -211.250007 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -453.210636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.210636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.210636 (E_RNA) where: Base-Base interactions energy: -270.350 where: short stacking energy: -132.311 Base-Backbone interact. energy: -0.354 local terms energy: -182.506871 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -413.120935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.120935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.120935 (E_RNA) where: Base-Base interactions energy: -241.298 where: short stacking energy: -107.366 Base-Backbone interact. energy: -2.172 local terms energy: -169.650973 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -7.667 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -350.351279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.351279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.351279 (E_RNA) where: Base-Base interactions energy: -198.645 where: short stacking energy: -98.107 Base-Backbone interact. energy: -0.638 local terms energy: -151.068990 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -288.884395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.884395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.884395 (E_RNA) where: Base-Base interactions energy: -143.277 where: short stacking energy: -85.291 Base-Backbone interact. energy: -0.225 local terms energy: -145.382039 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -4.645 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -210.792215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.792215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.792215 (E_RNA) where: Base-Base interactions energy: -76.251 where: short stacking energy: -58.293 Base-Backbone interact. energy: -2.427 local terms energy: -132.114125 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: 3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -177.883285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.883285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.883285 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -47.297 Base-Backbone interact. energy: 0.868 local terms energy: -126.994967 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: 4.056 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -191.201462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.201462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.201462 (E_RNA) where: Base-Base interactions energy: -64.532 where: short stacking energy: -48.005 Base-Backbone interact. energy: -1.256 local terms energy: -125.413480 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -661.153069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.153069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.153069 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -206.841 Base-Backbone interact. energy: 0.900 local terms energy: -245.740513 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -33.761 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -558.144098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144098 (E_RNA) where: Base-Base interactions energy: -324.213 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.804 local terms energy: -233.126925 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -58.501 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -570.706831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706831 (E_RNA) where: Base-Base interactions energy: -349.049 where: short stacking energy: -182.235 Base-Backbone interact. energy: -0.874 local terms energy: -220.783746 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -468.027433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.027433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.027433 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -141.611 Base-Backbone interact. energy: 0.052 local terms energy: -194.332547 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -391.659734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.659734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.659734 (E_RNA) where: Base-Base interactions energy: -214.828 where: short stacking energy: -122.333 Base-Backbone interact. energy: 0.835 local terms energy: -177.666367 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -396.910025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.910025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.910025 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -99.363 Base-Backbone interact. energy: -1.207 local terms energy: -189.940382 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -22.132 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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -292.986434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.986434 (E_RNA) where: Base-Base interactions energy: -155.879 where: short stacking energy: -75.548 Base-Backbone interact. energy: 2.628 local terms energy: -139.735295 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -5.128 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -218.728618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.728618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.728618 (E_RNA) where: Base-Base interactions energy: -76.869 where: short stacking energy: -53.325 Base-Backbone interact. energy: 0.739 local terms energy: -142.599308 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -185.668733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.668733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.668733 (E_RNA) where: Base-Base interactions energy: -58.989 where: short stacking energy: -52.769 Base-Backbone interact. energy: 0.604 local terms energy: -127.283787 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: 6.638 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: 272 Temperature: 1.350000 Total energy: -204.181640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.181640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.181640 (E_RNA) where: Base-Base interactions energy: -69.535 where: short stacking energy: -65.145 Base-Backbone interact. energy: -0.319 local terms energy: -134.327584 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -676.639202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.639202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.639202 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -210.430 Base-Backbone interact. energy: 0.034 local terms energy: -242.738352 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -68.663 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -585.368527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368527 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -197.588 Base-Backbone interact. energy: -0.642 local terms energy: -222.353367 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -573.896044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896044 (E_RNA) where: Base-Base interactions energy: -342.962 where: short stacking energy: -180.908 Base-Backbone interact. energy: -0.372 local terms energy: -230.562402 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -60.798 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -482.384222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.384222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.384222 (E_RNA) where: Base-Base interactions energy: -281.982 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.189 local terms energy: -200.212889 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -40.979 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: 273 Temperature: 1.100000 Total energy: -378.874943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.874943 (E_RNA) where: Base-Base interactions energy: -206.056 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.122 local terms energy: -172.696641 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -388.440772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.440772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.440772 (E_RNA) where: Base-Base interactions energy: -209.898 where: short stacking energy: -101.466 Base-Backbone interact. energy: -1.380 local terms energy: -177.162641 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -299.588218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.588218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.588218 (E_RNA) where: Base-Base interactions energy: -133.398 where: short stacking energy: -78.145 Base-Backbone interact. energy: 0.022 local terms energy: -166.212149 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -238.134593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.134593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.134593 (E_RNA) where: Base-Base interactions energy: -104.269 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.583 local terms energy: -133.282044 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -183.459275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.459275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.459275 (E_RNA) where: Base-Base interactions energy: -44.397 where: short stacking energy: -39.938 Base-Backbone interact. energy: -0.223 local terms energy: -138.839654 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -186.381882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.381882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.381882 (E_RNA) where: Base-Base interactions energy: -60.418 where: short stacking energy: -54.183 Base-Backbone interact. energy: -2.048 local terms energy: -123.915969 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -676.577891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.577891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.577891 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -212.476 Base-Backbone interact. energy: -0.489 local terms energy: -242.936380 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -65.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -594.740314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740314 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.338 local terms energy: -227.995087 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -556.552279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.552279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552279 (E_RNA) where: Base-Base interactions energy: -333.297 where: short stacking energy: -187.422 Base-Backbone interact. energy: -0.750 local terms energy: -222.505290 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -467.749884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.749884 (E_RNA) where: Base-Base interactions energy: -284.160 where: short stacking energy: -149.682 Base-Backbone interact. energy: 3.204 local terms energy: -186.794397 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -399.346875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.346875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.346875 (E_RNA) where: Base-Base interactions energy: -225.486 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.871 local terms energy: -172.990555 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -362.951014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.951014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.951014 (E_RNA) where: Base-Base interactions energy: -214.394 where: short stacking energy: -103.948 Base-Backbone interact. energy: -0.660 local terms energy: -147.896606 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -306.380619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.380619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.380619 (E_RNA) where: Base-Base interactions energy: -142.146 where: short stacking energy: -83.871 Base-Backbone interact. energy: -1.901 local terms energy: -162.333350 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -221.766585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.766585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.766585 (E_RNA) where: Base-Base interactions energy: -97.004 where: short stacking energy: -63.777 Base-Backbone interact. energy: -0.443 local terms energy: -124.319751 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -213.332962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.332962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.332962 (E_RNA) where: Base-Base interactions energy: -66.831 where: short stacking energy: -54.146 Base-Backbone interact. energy: -1.493 local terms energy: -145.009715 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: 0.823 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -185.433115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.433115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.433115 (E_RNA) where: Base-Base interactions energy: -70.540 where: short stacking energy: -62.696 Base-Backbone interact. energy: 3.018 local terms energy: -117.911101 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: 4.144 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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -687.000486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.000486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.000486 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -221.686 Base-Backbone interact. energy: -0.439 local terms energy: -247.723231 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -577.752209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.752209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752209 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -184.275 Base-Backbone interact. energy: -0.213 local terms energy: -241.519205 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -575.395658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395658 (E_RNA) where: Base-Base interactions energy: -351.861 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.518 local terms energy: -223.017281 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -54.113 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: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -463.349639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.349639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.349639 (E_RNA) where: Base-Base interactions energy: -269.222 where: short stacking energy: -149.334 Base-Backbone interact. energy: 1.956 local terms energy: -196.083507 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -39.355 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: 275 Temperature: 1.100000 Total energy: -381.049557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.049557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.049557 (E_RNA) where: Base-Base interactions energy: -200.963 where: short stacking energy: -99.510 Base-Backbone interact. energy: 0.360 local terms energy: -180.447266 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -305.168224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.168224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.168224 (E_RNA) where: Base-Base interactions energy: -149.517 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.076 local terms energy: -155.575390 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -347.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.980480 (E_RNA) where: Base-Base interactions energy: -188.963 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.435 local terms energy: -158.582783 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -218.817880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.817880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.817880 (E_RNA) where: Base-Base interactions energy: -69.101 where: short stacking energy: -62.686 Base-Backbone interact. energy: 0.166 local terms energy: -149.882288 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: 3.449 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -196.592313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.592313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.592313 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -67.936 Base-Backbone interact. energy: -1.675 local terms energy: -120.366890 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -183.152530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.152530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.152530 (E_RNA) where: Base-Base interactions energy: -52.908 where: short stacking energy: -52.546 Base-Backbone interact. energy: -1.432 local terms energy: -128.812940 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: 6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -684.679044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.679044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.679044 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -215.788 Base-Backbone interact. energy: -0.091 local terms energy: -248.674261 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -66.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -579.913301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.913301 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -183.652 Base-Backbone interact. energy: -1.912 local terms energy: -217.961826 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -63.294 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -573.035539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.035539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.035539 (E_RNA) where: Base-Base interactions energy: -343.647 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.294 local terms energy: -229.094940 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -56.131 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -459.376807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.376807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.376807 (E_RNA) where: Base-Base interactions energy: -249.859 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.645 local terms energy: -208.873325 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -376.233654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.233654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.233654 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -102.998 Base-Backbone interact. energy: 4.047 local terms energy: -178.075908 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -309.471049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.471049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.471049 (E_RNA) where: Base-Base interactions energy: -165.530 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.231 local terms energy: -143.709312 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -343.905269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.905269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.905269 (E_RNA) where: Base-Base interactions energy: -175.766 where: short stacking energy: -92.641 Base-Backbone interact. energy: -0.468 local terms energy: -167.671988 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -229.584403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.584403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.584403 (E_RNA) where: Base-Base interactions energy: -91.675 where: short stacking energy: -66.019 Base-Backbone interact. energy: 0.095 local terms energy: -138.005014 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -7.056 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -189.244485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.244485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.244485 (E_RNA) where: Base-Base interactions energy: -55.966 where: short stacking energy: -55.966 Base-Backbone interact. energy: 1.074 local terms energy: -134.352203 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: 0.651 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: 276 Temperature: 1.350000 Total energy: -177.841217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.841217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.841217 (E_RNA) where: Base-Base interactions energy: -55.919 where: short stacking energy: -42.021 Base-Backbone interact. energy: -1.277 local terms energy: -120.644400 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: 6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -658.448845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.448845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.448845 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -209.955 Base-Backbone interact. energy: -0.146 local terms energy: -245.603042 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -70.587 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -571.896395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.896395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896395 (E_RNA) where: Base-Base interactions energy: -350.877 where: short stacking energy: -209.603 Base-Backbone interact. energy: -0.884 local terms energy: -220.135054 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -539.663208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.663208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.663208 (E_RNA) where: Base-Base interactions energy: -322.833 where: short stacking energy: -158.316 Base-Backbone interact. energy: -1.249 local terms energy: -215.580856 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -29.835 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -461.928526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.928526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.928526 (E_RNA) where: Base-Base interactions energy: -270.831 where: short stacking energy: -127.327 Base-Backbone interact. energy: 2.665 local terms energy: -193.762752 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -401.142430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.142430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.142430 (E_RNA) where: Base-Base interactions energy: -234.335 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.679 local terms energy: -166.128109 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -355.985513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.985513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.985513 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -101.426 Base-Backbone interact. energy: -1.327 local terms energy: -150.875096 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -15.415 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -299.418687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.418687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.418687 (E_RNA) where: Base-Base interactions energy: -141.334 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.792 local terms energy: -157.292059 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -215.276330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.276330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.276330 (E_RNA) where: Base-Base interactions energy: -74.839 where: short stacking energy: -73.045 Base-Backbone interact. energy: -0.238 local terms energy: -140.199551 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -225.293823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.293823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.293823 (E_RNA) where: Base-Base interactions energy: -95.178 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.820 local terms energy: -129.295805 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: 4.017 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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -166.975714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.975714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.975714 (E_RNA) where: Base-Base interactions energy: -56.385 where: short stacking energy: -46.456 Base-Backbone interact. energy: 2.045 local terms energy: -112.636209 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -662.891917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.891917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.891917 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -189.141 Base-Backbone interact. energy: -0.409 local terms energy: -240.011228 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -587.034188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034188 (E_RNA) where: Base-Base interactions energy: -358.373 where: short stacking energy: -189.719 Base-Backbone interact. energy: -0.579 local terms energy: -228.082610 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -34.540 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -540.099188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.099188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.099188 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -161.854 Base-Backbone interact. energy: -1.869 local terms energy: -220.555919 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -458.254812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.254812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.254812 (E_RNA) where: Base-Base interactions energy: -259.825 where: short stacking energy: -131.316 Base-Backbone interact. energy: 0.436 local terms energy: -198.865782 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -34.295 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -395.720392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.720392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.720392 (E_RNA) where: Base-Base interactions energy: -240.523 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.496 local terms energy: -154.701585 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -367.624603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.624603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.624603 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.021 local terms energy: -166.705310 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -297.416933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.416933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.416933 (E_RNA) where: Base-Base interactions energy: -146.673 where: short stacking energy: -90.463 Base-Backbone interact. energy: -0.327 local terms energy: -150.416964 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -22.839 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: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -204.516510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.516510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.516510 (E_RNA) where: Base-Base interactions energy: -68.554 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.550 local terms energy: -135.412406 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -1.475 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -206.541076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.541076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.541076 (E_RNA) where: Base-Base interactions energy: -70.166 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.852 local terms energy: -135.522929 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: 8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -179.386110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.386110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.386110 (E_RNA) where: Base-Base interactions energy: -59.520 where: short stacking energy: -52.398 Base-Backbone interact. energy: -0.375 local terms energy: -119.491643 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 8.018 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -676.489976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.489976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.489976 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -218.205 Base-Backbone interact. energy: -1.190 local terms energy: -257.891515 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -537.082688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.082688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.082688 (E_RNA) where: Base-Base interactions energy: -321.868 where: short stacking energy: -166.065 Base-Backbone interact. energy: -1.281 local terms energy: -213.933887 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -42.399 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -565.757816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757816 (E_RNA) where: Base-Base interactions energy: -335.078 where: short stacking energy: -191.181 Base-Backbone interact. energy: -0.449 local terms energy: -230.230926 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -33.642 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: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -423.128888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.128888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.128888 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.505 local terms energy: -179.129827 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -448.822982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.822982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.822982 (E_RNA) where: Base-Base interactions energy: -263.428 where: short stacking energy: -141.316 Base-Backbone interact. energy: -1.170 local terms energy: -184.225180 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -329.591417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.591417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.591417 (E_RNA) where: Base-Base interactions energy: -168.532 where: short stacking energy: -100.356 Base-Backbone interact. energy: -0.561 local terms energy: -160.498361 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -360.732942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.732942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.732942 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -102.325 Base-Backbone interact. energy: -1.060 local terms energy: -152.972669 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -19.859 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -192.835850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.835850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.835850 (E_RNA) where: Base-Base interactions energy: -58.200 where: short stacking energy: -47.324 Base-Backbone interact. energy: -0.656 local terms energy: -133.979789 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: 8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -209.842491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.842491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.842491 (E_RNA) where: Base-Base interactions energy: -74.946 where: short stacking energy: -46.250 Base-Backbone interact. energy: 0.072 local terms energy: -134.968929 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: 4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -182.240514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.240514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.240514 (E_RNA) where: Base-Base interactions energy: -45.232 where: short stacking energy: -35.449 Base-Backbone interact. energy: 0.981 local terms energy: -137.989238 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: 11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -666.473324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.473324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.473324 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -221.347 Base-Backbone interact. energy: -0.143 local terms energy: -248.040711 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -572.979638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979638 (E_RNA) where: Base-Base interactions energy: -348.864 where: short stacking energy: -186.765 Base-Backbone interact. energy: 1.714 local terms energy: -225.829291 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -52.881 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: 280 Temperature: 1.000000 Total energy: -570.698335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698335 (E_RNA) where: Base-Base interactions energy: -341.015 where: short stacking energy: -190.414 Base-Backbone interact. energy: -0.138 local terms energy: -229.545363 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -426.305724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.305724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.305724 (E_RNA) where: Base-Base interactions energy: -239.983 where: short stacking energy: -123.888 Base-Backbone interact. energy: -1.039 local terms energy: -185.283554 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -27.897 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -460.866477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.866477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.866477 (E_RNA) where: Base-Base interactions energy: -268.573 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.716 local terms energy: -191.577326 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -347.623437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.623437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.623437 (E_RNA) where: Base-Base interactions energy: -183.187 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.868 local terms energy: -163.568934 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -20.337 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -388.888264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.888264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.888264 (E_RNA) where: Base-Base interactions energy: -208.458 where: short stacking energy: -93.148 Base-Backbone interact. energy: 4.938 local terms energy: -185.368497 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -26.981 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -208.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.973979 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -65.478 Base-Backbone interact. energy: 1.478 local terms energy: -143.125696 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -221.239043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.239043 (E_RNA) where: Base-Base interactions energy: -91.316 where: short stacking energy: -63.553 Base-Backbone interact. energy: -0.487 local terms energy: -129.435898 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: 1.657 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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -179.581732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.581732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.581732 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -43.879 Base-Backbone interact. energy: -0.510 local terms energy: -133.324472 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: 8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -672.420870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.420870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.420870 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -211.528 Base-Backbone interact. energy: -0.343 local terms energy: -260.635712 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -589.553557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553557 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -194.992 Base-Backbone interact. energy: 0.458 local terms energy: -215.598787 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -29.355 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: 281 Temperature: 1.000000 Total energy: -530.068824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.068824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.068824 (E_RNA) where: Base-Base interactions energy: -298.694 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.392 local terms energy: -230.983377 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -476.221292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.221292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.221292 (E_RNA) where: Base-Base interactions energy: -271.275 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.095 local terms energy: -204.851085 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -386.418705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.418705 (E_RNA) where: Base-Base interactions energy: -214.401 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.376 local terms energy: -171.641507 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -344.984882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.984882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.984882 (E_RNA) where: Base-Base interactions energy: -188.017 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.153 local terms energy: -156.815388 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -347.837757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.837757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.837757 (E_RNA) where: Base-Base interactions energy: -198.962 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.372 local terms energy: -148.504391 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -22.161 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -198.603730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.603730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.603730 (E_RNA) where: Base-Base interactions energy: -64.065 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.778 local terms energy: -133.761460 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: 0.252 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -191.045501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.045501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.045501 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -47.048 Base-Backbone interact. energy: 0.787 local terms energy: -122.233337 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: 9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -194.980955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.980955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.980955 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -42.861 Base-Backbone interact. energy: 0.830 local terms energy: -136.617660 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: 4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -666.625835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.625835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.625835 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -213.578 Base-Backbone interact. energy: -0.803 local terms energy: -236.262191 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -67.083 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -601.900870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.900870 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -188.907 Base-Backbone interact. energy: -0.427 local terms energy: -229.853125 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -507.277230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.277230 (E_RNA) where: Base-Base interactions energy: -295.128 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.143 local terms energy: -212.006141 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -496.197279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.197279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.197279 (E_RNA) where: Base-Base interactions energy: -275.944 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.958 local terms energy: -219.295447 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -375.068091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.068091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068091 (E_RNA) where: Base-Base interactions energy: -203.143 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.482 local terms energy: -171.442722 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -360.012382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.012382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.012382 (E_RNA) where: Base-Base interactions energy: -182.837 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.904 local terms energy: -176.271556 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -13.421 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -310.485869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.485869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.485869 (E_RNA) where: Base-Base interactions energy: -154.988 where: short stacking energy: -90.123 Base-Backbone interact. energy: 1.798 local terms energy: -157.295221 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -236.411796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.411796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.411796 (E_RNA) where: Base-Base interactions energy: -105.838 where: short stacking energy: -64.627 Base-Backbone interact. energy: -1.040 local terms energy: -129.533304 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: 7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -221.477165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.477165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.477165 (E_RNA) where: Base-Base interactions energy: -80.500 where: short stacking energy: -70.751 Base-Backbone interact. energy: -0.445 local terms energy: -140.532112 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -181.361898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.361898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.361898 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -44.894 Base-Backbone interact. energy: -0.062 local terms energy: -128.347443 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -682.378955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.378955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.378955 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -212.940 Base-Backbone interact. energy: -0.235 local terms energy: -253.617317 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -603.652094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.652094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652094 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -197.093 Base-Backbone interact. energy: -0.560 local terms energy: -224.748152 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -509.498560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.498560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498560 (E_RNA) where: Base-Base interactions energy: -296.708 where: short stacking energy: -158.415 Base-Backbone interact. energy: 0.238 local terms energy: -213.028756 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -47.301 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -504.666428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.666428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666428 (E_RNA) where: Base-Base interactions energy: -306.924 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.327 local terms energy: -197.415249 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -36.409 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: 283 Temperature: 1.100000 Total energy: -379.532218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.532218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.532218 (E_RNA) where: Base-Base interactions energy: -209.120 where: short stacking energy: -106.259 Base-Backbone interact. energy: -0.745 local terms energy: -169.666672 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -25.944 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -307.257780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.257780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.257780 (E_RNA) where: Base-Base interactions energy: -154.890 where: short stacking energy: -85.793 Base-Backbone interact. energy: 1.364 local terms energy: -153.732149 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -298.044478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.044478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.044478 (E_RNA) where: Base-Base interactions energy: -141.258 where: short stacking energy: -91.532 Base-Backbone interact. energy: -2.177 local terms energy: -154.608846 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -8.507 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -213.176706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.176706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.176706 (E_RNA) where: Base-Base interactions energy: -62.594 where: short stacking energy: -62.594 Base-Backbone interact. energy: -0.563 local terms energy: -150.019778 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -224.749863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.749863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.749863 (E_RNA) where: Base-Base interactions energy: -93.950 where: short stacking energy: -61.549 Base-Backbone interact. energy: -0.502 local terms energy: -130.298451 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: 8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -189.987927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.987927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.987927 (E_RNA) where: Base-Base interactions energy: -78.777 where: short stacking energy: -63.999 Base-Backbone interact. energy: 1.036 local terms energy: -112.247473 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -663.574331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.574331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.574331 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -206.649 Base-Backbone interact. energy: -0.273 local terms energy: -246.624839 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -73.316 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -594.625308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625308 (E_RNA) where: Base-Base interactions energy: -366.471 where: short stacking energy: -179.553 Base-Backbone interact. energy: -0.176 local terms energy: -227.977694 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -56.655 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: 284 Temperature: 1.000000 Total energy: -501.157192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.157192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.157192 (E_RNA) where: Base-Base interactions energy: -285.712 where: short stacking energy: -151.572 Base-Backbone interact. energy: 1.628 local terms energy: -217.072595 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -480.729111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.729111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.729111 (E_RNA) where: Base-Base interactions energy: -288.819 where: short stacking energy: -153.427 Base-Backbone interact. energy: -1.313 local terms energy: -190.597042 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -401.036836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.036836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.036836 (E_RNA) where: Base-Base interactions energy: -225.026 where: short stacking energy: -112.583 Base-Backbone interact. energy: -1.113 local terms energy: -174.898022 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -319.552138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.552138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.552138 (E_RNA) where: Base-Base interactions energy: -177.717 where: short stacking energy: -97.140 Base-Backbone interact. energy: 3.153 local terms energy: -144.987713 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -309.179621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.179621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.179621 (E_RNA) where: Base-Base interactions energy: -151.140 where: short stacking energy: -80.305 Base-Backbone interact. energy: -1.019 local terms energy: -157.020286 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -14.657 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -209.121495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.121495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.121495 (E_RNA) where: Base-Base interactions energy: -66.557 where: short stacking energy: -59.564 Base-Backbone interact. energy: 2.376 local terms energy: -144.940873 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: 2.507 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -194.907951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.907951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.907951 (E_RNA) where: Base-Base interactions energy: -70.555 where: short stacking energy: -68.230 Base-Backbone interact. energy: -0.670 local terms energy: -123.683379 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -200.359418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.359418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.359418 (E_RNA) where: Base-Base interactions energy: -84.732 where: short stacking energy: -46.195 Base-Backbone interact. energy: -2.153 local terms energy: -113.475279 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: 10.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -673.326378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.326378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.326378 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -214.563 Base-Backbone interact. energy: 0.310 local terms energy: -239.665312 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -588.377977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.377977 (E_RNA) where: Base-Base interactions energy: -364.736 where: short stacking energy: -188.279 Base-Backbone interact. energy: 1.156 local terms energy: -224.798453 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -29.368 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -494.259369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.259369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.259369 (E_RNA) where: Base-Base interactions energy: -302.109 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.063 local terms energy: -192.086906 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.531 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -480.681816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.681816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.681816 (E_RNA) where: Base-Base interactions energy: -283.841 where: short stacking energy: -153.503 Base-Backbone interact. energy: 1.872 local terms energy: -198.712311 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -36.804 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -392.263036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.263036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.263036 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.067 local terms energy: -173.590705 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -329.334989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.334989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.334989 (E_RNA) where: Base-Base interactions energy: -173.730 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.445 local terms energy: -155.160058 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -297.846935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.846935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.846935 (E_RNA) where: Base-Base interactions energy: -142.747 where: short stacking energy: -78.835 Base-Backbone interact. energy: 0.518 local terms energy: -155.618499 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -4.968 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -212.045945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.045945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.045945 (E_RNA) where: Base-Base interactions energy: -61.560 where: short stacking energy: -53.660 Base-Backbone interact. energy: -1.431 local terms energy: -149.054533 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -208.654656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.654656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.654656 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -64.503 Base-Backbone interact. energy: -0.566 local terms energy: -144.015774 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -192.353497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.353497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.353497 (E_RNA) where: Base-Base interactions energy: -74.781 where: short stacking energy: -48.790 Base-Backbone interact. energy: 2.057 local terms energy: -119.629509 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: 5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -677.448270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.448270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.448270 (E_RNA) where: Base-Base interactions energy: -435.749 where: short stacking energy: -210.705 Base-Backbone interact. energy: 0.300 local terms energy: -241.998649 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -64.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -597.545254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.545254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.545254 (E_RNA) where: Base-Base interactions energy: -366.139 where: short stacking energy: -193.802 Base-Backbone interact. energy: 1.077 local terms energy: -232.483149 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -61.829 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -490.119477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.119477 (E_RNA) where: Base-Base interactions energy: -280.498 where: short stacking energy: -153.078 Base-Backbone interact. energy: 0.817 local terms energy: -210.438663 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -485.040161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.040161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.040161 (E_RNA) where: Base-Base interactions energy: -277.093 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.280 local terms energy: -207.667711 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.998 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: 286 Temperature: 1.100000 Total energy: -381.453728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.453728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453728 (E_RNA) where: Base-Base interactions energy: -218.120 where: short stacking energy: -89.561 Base-Backbone interact. energy: 0.530 local terms energy: -163.863713 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -11.447 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: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -345.149336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.149336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.149336 (E_RNA) where: Base-Base interactions energy: -169.360 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.664 local terms energy: -175.125048 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -302.028105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.028105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.028105 (E_RNA) where: Base-Base interactions energy: -128.518 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.580 local terms energy: -172.930035 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -27.269 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: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -212.357499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.357499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.357499 (E_RNA) where: Base-Base interactions energy: -86.036 where: short stacking energy: -63.835 Base-Backbone interact. energy: -0.899 local terms energy: -125.421771 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: 4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -200.444069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.444069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.444069 (E_RNA) where: Base-Base interactions energy: -55.463 where: short stacking energy: -43.570 Base-Backbone interact. energy: -1.008 local terms energy: -143.973162 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: 3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -180.337317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.337317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.337317 (E_RNA) where: Base-Base interactions energy: -56.897 where: short stacking energy: -56.156 Base-Backbone interact. energy: -0.605 local terms energy: -122.835213 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -656.402060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.402060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.402060 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -206.669 Base-Backbone interact. energy: -0.299 local terms energy: -249.658259 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -621.033601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.033601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.033601 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -194.344 Base-Backbone interact. energy: -0.539 local terms energy: -241.436026 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -504.570816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570816 (E_RNA) where: Base-Base interactions energy: -297.276 where: short stacking energy: -168.392 Base-Backbone interact. energy: -1.394 local terms energy: -205.900832 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -518.538259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.538259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.538259 (E_RNA) where: Base-Base interactions energy: -299.346 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.443 local terms energy: -218.749414 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -56.038 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -424.854767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.854767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.854767 (E_RNA) where: Base-Base interactions energy: -244.152 where: short stacking energy: -117.485 Base-Backbone interact. energy: -1.021 local terms energy: -179.681084 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -318.346379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.346379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.346379 (E_RNA) where: Base-Base interactions energy: -159.322 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.363 local terms energy: -158.660661 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -311.437890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.437890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.437890 (E_RNA) where: Base-Base interactions energy: -162.809 where: short stacking energy: -96.571 Base-Backbone interact. energy: 1.974 local terms energy: -150.602992 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -15.405 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: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -229.568155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.568155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.568155 (E_RNA) where: Base-Base interactions energy: -89.945 where: short stacking energy: -63.930 Base-Backbone interact. energy: -0.682 local terms energy: -138.941027 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -197.424447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.424447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.424447 (E_RNA) where: Base-Base interactions energy: -53.248 where: short stacking energy: -52.342 Base-Backbone interact. energy: 1.064 local terms energy: -145.240661 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -5.415 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -183.436960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.436960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.436960 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -52.126 Base-Backbone interact. energy: 1.794 local terms energy: -133.072374 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -674.940684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.940684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.940684 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -212.844 Base-Backbone interact. energy: -0.991 local terms energy: -232.736371 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -603.839333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839333 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -182.004 Base-Backbone interact. energy: 1.908 local terms energy: -239.561261 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -38.404 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: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -506.653383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.653383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653383 (E_RNA) where: Base-Base interactions energy: -304.229 where: short stacking energy: -152.039 Base-Backbone interact. energy: -2.119 local terms energy: -200.304764 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -40.374 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -497.019079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.019079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.019079 (E_RNA) where: Base-Base interactions energy: -294.552 where: short stacking energy: -152.198 Base-Backbone interact. energy: -1.387 local terms energy: -201.080247 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -425.972594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.972594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.972594 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -124.947 Base-Backbone interact. energy: 0.020 local terms energy: -178.903116 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -28.284 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -297.627303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.627303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.627303 (E_RNA) where: Base-Base interactions energy: -141.614 where: short stacking energy: -82.462 Base-Backbone interact. energy: -0.566 local terms energy: -155.447890 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -8.367 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -335.466540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.466540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.466540 (E_RNA) where: Base-Base interactions energy: -175.171 where: short stacking energy: -96.966 Base-Backbone interact. energy: -0.399 local terms energy: -159.896458 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -12.985 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -224.639091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.639091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639091 (E_RNA) where: Base-Base interactions energy: -88.040 where: short stacking energy: -76.749 Base-Backbone interact. energy: 0.547 local terms energy: -137.146028 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -1.981 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -195.047165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.047165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.047165 (E_RNA) where: Base-Base interactions energy: -56.004 where: short stacking energy: -56.004 Base-Backbone interact. energy: -0.286 local terms energy: -138.757639 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: 5.362 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -183.785043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.785043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.785043 (E_RNA) where: Base-Base interactions energy: -59.685 where: short stacking energy: -48.554 Base-Backbone interact. energy: -1.753 local terms energy: -122.346943 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: 2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -687.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.300595 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -211.405 Base-Backbone interact. energy: 0.914 local terms energy: -240.144279 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -64.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -597.762644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762644 (E_RNA) where: Base-Base interactions energy: -369.991 where: short stacking energy: -182.022 Base-Backbone interact. energy: 0.222 local terms energy: -227.993039 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -504.432583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.432583 (E_RNA) where: Base-Base interactions energy: -304.935 where: short stacking energy: -156.203 Base-Backbone interact. energy: -1.092 local terms energy: -198.405713 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -499.722929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.722929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.722929 (E_RNA) where: Base-Base interactions energy: -295.799 where: short stacking energy: -163.284 Base-Backbone interact. energy: -1.026 local terms energy: -202.898120 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -27.047 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -409.740079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.740079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.740079 (E_RNA) where: Base-Base interactions energy: -237.378 where: short stacking energy: -125.725 Base-Backbone interact. energy: -0.993 local terms energy: -171.368609 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -29.756 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: 289 Temperature: 1.150000 Total energy: -364.305063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.305063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.305063 (E_RNA) where: Base-Base interactions energy: -205.835 where: short stacking energy: -106.610 Base-Backbone interact. energy: -2.352 local terms energy: -156.118068 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -22.955 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -306.316635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.316635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.316635 (E_RNA) where: Base-Base interactions energy: -159.915 where: short stacking energy: -82.645 Base-Backbone interact. energy: 0.975 local terms energy: -147.376799 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -9.528 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -203.919411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.919411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.919411 (E_RNA) where: Base-Base interactions energy: -73.634 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.326 local terms energy: -129.959370 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -7.756 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -191.980551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.980551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.980551 (E_RNA) where: Base-Base interactions energy: -58.544 where: short stacking energy: -57.669 Base-Backbone interact. energy: 1.665 local terms energy: -135.101476 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -0.253 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -189.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.822033 (E_RNA) where: Base-Base interactions energy: -66.980 where: short stacking energy: -52.131 Base-Backbone interact. energy: 0.012 local terms energy: -122.854347 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: 7.455 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -677.872022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.872022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.872022 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -204.875 Base-Backbone interact. energy: 0.041 local terms energy: -236.957240 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -596.639758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.639758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639758 (E_RNA) where: Base-Base interactions energy: -374.853 where: short stacking energy: -193.854 Base-Backbone interact. energy: -1.681 local terms energy: -220.105958 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -58.632 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -538.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269603 (E_RNA) where: Base-Base interactions energy: -312.877 where: short stacking energy: -182.119 Base-Backbone interact. energy: -0.508 local terms energy: -224.884472 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -482.941851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.941851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.941851 (E_RNA) where: Base-Base interactions energy: -296.032 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.927 local terms energy: -185.983497 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -413.868215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.868215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.868215 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -132.605 Base-Backbone interact. energy: -1.665 local terms energy: -187.430577 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -31.408 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -395.231422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.231422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.231422 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.899 local terms energy: -163.872498 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -321.157678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.157678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157678 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -77.011 Base-Backbone interact. energy: -0.879 local terms energy: -159.525178 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -7.750 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -224.054051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.054051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.054051 (E_RNA) where: Base-Base interactions energy: -76.365 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.985 local terms energy: -146.704693 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -188.084698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.084698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.084698 (E_RNA) where: Base-Base interactions energy: -56.280 where: short stacking energy: -46.481 Base-Backbone interact. energy: 0.540 local terms energy: -132.344940 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -190.724635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.724635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.724635 (E_RNA) where: Base-Base interactions energy: -46.973 where: short stacking energy: -44.437 Base-Backbone interact. energy: -0.331 local terms energy: -143.421451 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -676.524306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.524306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.524306 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -208.085 Base-Backbone interact. energy: -0.290 local terms energy: -241.075403 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -31.964 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -575.626633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626633 (E_RNA) where: Base-Base interactions energy: -348.429 where: short stacking energy: -180.493 Base-Backbone interact. energy: 0.549 local terms energy: -227.746687 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -58.661 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -551.579609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.579609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579609 (E_RNA) where: Base-Base interactions energy: -337.628 where: short stacking energy: -175.582 Base-Backbone interact. energy: -1.909 local terms energy: -212.042972 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -480.772765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.772765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.772765 (E_RNA) where: Base-Base interactions energy: -275.774 where: short stacking energy: -129.141 Base-Backbone interact. energy: -0.288 local terms energy: -204.711055 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -377.251018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.251018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251018 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -109.606 Base-Backbone interact. energy: -1.209 local terms energy: -175.296358 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -27.432 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -372.926749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.926749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.926749 (E_RNA) where: Base-Base interactions energy: -209.169 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.538 local terms energy: -163.220113 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -289.178078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.178078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.178078 (E_RNA) where: Base-Base interactions energy: -128.514 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.789 local terms energy: -159.874516 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -211.453726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.453726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.453726 (E_RNA) where: Base-Base interactions energy: -64.991 where: short stacking energy: -64.991 Base-Backbone interact. energy: 1.893 local terms energy: -148.355508 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -213.103186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.103186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.103186 (E_RNA) where: Base-Base interactions energy: -77.573 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.234 local terms energy: -135.295929 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -180.107642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.107642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.107642 (E_RNA) where: Base-Base interactions energy: -55.511 where: short stacking energy: -51.296 Base-Backbone interact. energy: 1.106 local terms energy: -125.702201 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -9.196 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -684.414625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.414625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.414625 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -218.219 Base-Backbone interact. energy: -0.314 local terms energy: -246.788038 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -565.107029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.107029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.107029 (E_RNA) where: Base-Base interactions energy: -336.245 where: short stacking energy: -185.653 Base-Backbone interact. energy: -2.524 local terms energy: -226.338247 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -546.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.641197 (E_RNA) where: Base-Base interactions energy: -342.252 where: short stacking energy: -187.441 Base-Backbone interact. energy: 0.708 local terms energy: -205.096718 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -477.036404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.036404 (E_RNA) where: Base-Base interactions energy: -276.842 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.736 local terms energy: -199.458592 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -375.971111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.971111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971111 (E_RNA) where: Base-Base interactions energy: -188.663 where: short stacking energy: -101.045 Base-Backbone interact. energy: 0.989 local terms energy: -188.296501 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -26.627 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -350.958750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.958750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.958750 (E_RNA) where: Base-Base interactions energy: -178.784 where: short stacking energy: -100.900 Base-Backbone interact. energy: 0.831 local terms energy: -173.005989 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -27.568 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -289.926445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.926445 (E_RNA) where: Base-Base interactions energy: -138.022 where: short stacking energy: -90.709 Base-Backbone interact. energy: 0.771 local terms energy: -152.675568 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -205.195042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195042 (E_RNA) where: Base-Base interactions energy: -72.517 where: short stacking energy: -68.411 Base-Backbone interact. energy: -0.463 local terms energy: -132.214227 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -219.845411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.845411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.845411 (E_RNA) where: Base-Base interactions energy: -81.318 where: short stacking energy: -77.783 Base-Backbone interact. energy: -0.199 local terms energy: -138.328230 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -7.849 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -197.238394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.238394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.238394 (E_RNA) where: Base-Base interactions energy: -69.403 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.648 local terms energy: -127.187200 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -667.219214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.219214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.219214 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -201.422 Base-Backbone interact. energy: 3.009 local terms energy: -249.603682 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -67.896 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: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -559.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.969156 (E_RNA) where: Base-Base interactions energy: -351.840 where: short stacking energy: -191.401 Base-Backbone interact. energy: 3.163 local terms energy: -211.291667 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -556.298668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298668 (E_RNA) where: Base-Base interactions energy: -334.022 where: short stacking energy: -176.929 Base-Backbone interact. energy: 0.063 local terms energy: -222.339056 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -495.749200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.749200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.749200 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.399 local terms energy: -204.794646 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -44.194 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -400.025589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.025589 (E_RNA) where: Base-Base interactions energy: -206.414 where: short stacking energy: -115.600 Base-Backbone interact. energy: 0.107 local terms energy: -193.719252 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -32.053 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -328.015603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.015603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.015603 (E_RNA) where: Base-Base interactions energy: -165.265 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.699 local terms energy: -162.051843 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -338.271771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.271771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.271771 (E_RNA) where: Base-Base interactions energy: -175.622 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.033 local terms energy: -162.616662 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -25.511 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -221.947110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.947110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.947110 (E_RNA) where: Base-Base interactions energy: -79.422 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.312 local terms energy: -142.212919 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -199.516586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.516586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.516586 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.476 local terms energy: -141.530842 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: 0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -191.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.460702 (E_RNA) where: Base-Base interactions energy: -62.111 where: short stacking energy: -61.167 Base-Backbone interact. energy: 0.352 local terms energy: -129.701662 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -668.952566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.952566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.952566 (E_RNA) where: Base-Base interactions energy: -426.864 where: short stacking energy: -203.444 Base-Backbone interact. energy: -1.371 local terms energy: -240.717424 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -67.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -557.872520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.872520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872520 (E_RNA) where: Base-Base interactions energy: -338.788 where: short stacking energy: -185.322 Base-Backbone interact. energy: 0.945 local terms energy: -220.029752 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -512.708116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.708116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.708116 (E_RNA) where: Base-Base interactions energy: -301.021 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.173 local terms energy: -211.514648 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -507.900021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.900021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.900021 (E_RNA) where: Base-Base interactions energy: -299.088 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.685 local terms energy: -208.127546 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -396.935526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.935526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.935526 (E_RNA) where: Base-Base interactions energy: -226.647 where: short stacking energy: -105.219 Base-Backbone interact. energy: 1.233 local terms energy: -171.522193 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -22.210 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -293.510430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.510430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.510430 (E_RNA) where: Base-Base interactions energy: -131.575 where: short stacking energy: -85.767 Base-Backbone interact. energy: 0.228 local terms energy: -162.162865 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -13.292 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: 294 Temperature: 1.200000 Total energy: -289.384503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.384503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.384503 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -83.410 Base-Backbone interact. energy: 2.914 local terms energy: -153.941277 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -12.020 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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -208.827756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.827756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.827756 (E_RNA) where: Base-Base interactions energy: -80.227 where: short stacking energy: -70.935 Base-Backbone interact. energy: 0.055 local terms energy: -128.655906 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -195.071734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.071734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.071734 (E_RNA) where: Base-Base interactions energy: -58.022 where: short stacking energy: -57.275 Base-Backbone interact. energy: 0.577 local terms energy: -137.626680 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -171.135869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.135869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.135869 (E_RNA) where: Base-Base interactions energy: -41.974 where: short stacking energy: -37.839 Base-Backbone interact. energy: -0.057 local terms energy: -129.105168 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: 6.782 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -649.590098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.590098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.590098 (E_RNA) where: Base-Base interactions energy: -414.917 where: short stacking energy: -187.780 Base-Backbone interact. energy: 0.537 local terms energy: -235.210182 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -60.389 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -582.162691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162691 (E_RNA) where: Base-Base interactions energy: -358.051 where: short stacking energy: -192.839 Base-Backbone interact. energy: -0.163 local terms energy: -223.948594 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -52.984 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -533.973550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973550 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.857 local terms energy: -211.605729 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -529.537120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.537120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.537120 (E_RNA) where: Base-Base interactions energy: -328.343 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.272 local terms energy: -200.921549 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -410.997867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.997867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.997867 (E_RNA) where: Base-Base interactions energy: -236.889 where: short stacking energy: -119.305 Base-Backbone interact. energy: 0.257 local terms energy: -174.366763 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -322.402579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.402579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.402579 (E_RNA) where: Base-Base interactions energy: -167.068 where: short stacking energy: -104.548 Base-Backbone interact. energy: -1.863 local terms energy: -153.470939 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -18.454 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: 295 Temperature: 1.200000 Total energy: -302.265243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.265243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.265243 (E_RNA) where: Base-Base interactions energy: -127.834 where: short stacking energy: -70.272 Base-Backbone interact. energy: -0.448 local terms energy: -173.983283 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -2.434 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: 295 Temperature: 1.250000 Total energy: -214.279384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.279384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.279384 (E_RNA) where: Base-Base interactions energy: -61.330 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.399 local terms energy: -152.550019 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -189.318962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.318962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.318962 (E_RNA) where: Base-Base interactions energy: -60.320 where: short stacking energy: -51.135 Base-Backbone interact. energy: 0.181 local terms energy: -129.180030 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: 3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -191.714662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.714662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.714662 (E_RNA) where: Base-Base interactions energy: -63.492 where: short stacking energy: -49.263 Base-Backbone interact. energy: 0.525 local terms energy: -128.747739 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: 8.984 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -672.729527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.729527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.729527 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -215.961 Base-Backbone interact. energy: -0.477 local terms energy: -231.591776 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -62.495 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: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -571.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.966477 (E_RNA) where: Base-Base interactions energy: -348.636 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.365 local terms energy: -222.965774 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -549.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144737 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -171.185 Base-Backbone interact. energy: 1.764 local terms energy: -199.825768 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -48.918 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -516.728396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.728396 (E_RNA) where: Base-Base interactions energy: -314.812 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.568 local terms energy: -201.348726 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -426.348009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.348009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.348009 (E_RNA) where: Base-Base interactions energy: -240.475 where: short stacking energy: -135.255 Base-Backbone interact. energy: 0.798 local terms energy: -186.670641 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -30.254 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -304.737406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.737406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.737406 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -92.238 Base-Backbone interact. energy: 2.001 local terms energy: -143.371856 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -312.108250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.108250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.108250 (E_RNA) where: Base-Base interactions energy: -153.196 where: short stacking energy: -96.927 Base-Backbone interact. energy: 0.555 local terms energy: -159.467710 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -213.427527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.427527 (E_RNA) where: Base-Base interactions energy: -84.150 where: short stacking energy: -56.223 Base-Backbone interact. energy: 1.072 local terms energy: -130.349600 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: 5.475 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -209.998600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.998600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.998600 (E_RNA) where: Base-Base interactions energy: -54.465 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.303 local terms energy: -155.229781 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: 7.224 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: 296 Temperature: 1.350000 Total energy: -174.054380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.054380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.054380 (E_RNA) where: Base-Base interactions energy: -57.991 where: short stacking energy: -47.652 Base-Backbone interact. energy: 0.229 local terms energy: -116.292497 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: 10.884 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -693.249395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.249395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.249395 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -211.654 Base-Backbone interact. energy: -0.994 local terms energy: -258.251472 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -72.472 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -582.273084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273084 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -184.601 Base-Backbone interact. energy: 0.050 local terms energy: -223.166232 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -57.236 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -546.551298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.551298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551298 (E_RNA) where: Base-Base interactions energy: -351.362 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.179 local terms energy: -195.009434 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -515.024470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.024470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024470 (E_RNA) where: Base-Base interactions energy: -311.808 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.581 local terms energy: -202.635063 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -445.495327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.495327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.495327 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -125.039 Base-Backbone interact. energy: 2.605 local terms energy: -192.505238 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -330.964330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.964330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.964330 (E_RNA) where: Base-Base interactions energy: -167.660 where: short stacking energy: -92.923 Base-Backbone interact. energy: 4.483 local terms energy: -167.788142 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -17.697 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -285.302292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.302292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.302292 (E_RNA) where: Base-Base interactions energy: -131.669 where: short stacking energy: -77.399 Base-Backbone interact. energy: 0.760 local terms energy: -154.392822 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -219.731464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.731464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.731464 (E_RNA) where: Base-Base interactions energy: -78.937 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.884 local terms energy: -139.910949 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -217.034264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.034264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.034264 (E_RNA) where: Base-Base interactions energy: -96.308 where: short stacking energy: -58.302 Base-Backbone interact. energy: -0.563 local terms energy: -120.163552 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: 5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -187.396314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.396314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.396314 (E_RNA) where: Base-Base interactions energy: -65.177 where: short stacking energy: -49.652 Base-Backbone interact. energy: -1.804 local terms energy: -120.415241 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -656.856514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.856514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.856514 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -203.079 Base-Backbone interact. energy: -2.039 local terms energy: -241.373028 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -70.132 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -585.861822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861822 (E_RNA) where: Base-Base interactions energy: -364.929 where: short stacking energy: -177.241 Base-Backbone interact. energy: 0.509 local terms energy: -221.441816 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -556.582656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.582656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582656 (E_RNA) where: Base-Base interactions energy: -341.651 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.129 local terms energy: -214.802186 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -436.951391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.951391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.951391 (E_RNA) where: Base-Base interactions energy: -254.126 where: short stacking energy: -114.130 Base-Backbone interact. energy: -1.083 local terms energy: -181.741790 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -345.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.259927 (E_RNA) where: Base-Base interactions energy: -182.831 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.164 local terms energy: -162.265765 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -407.043409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.043409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.043409 (E_RNA) where: Base-Base interactions energy: -234.467 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.694 local terms energy: -171.882575 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -309.915529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.915529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.915529 (E_RNA) where: Base-Base interactions energy: -146.861 where: short stacking energy: -85.482 Base-Backbone interact. energy: 0.254 local terms energy: -163.308455 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -12.083 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -205.489043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.489043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.489043 (E_RNA) where: Base-Base interactions energy: -78.017 where: short stacking energy: -61.957 Base-Backbone interact. energy: -0.483 local terms energy: -126.989088 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -2.371 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: 298 Temperature: 1.300000 Total energy: -213.038824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.038824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.038824 (E_RNA) where: Base-Base interactions energy: -67.788 where: short stacking energy: -59.603 Base-Backbone interact. energy: -1.352 local terms energy: -143.898497 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -173.184771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.184771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.184771 (E_RNA) where: Base-Base interactions energy: -61.340 where: short stacking energy: -52.238 Base-Backbone interact. energy: -1.075 local terms energy: -110.770059 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: 2.056 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -676.498555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.498555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.498555 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -220.705 Base-Backbone interact. energy: 0.368 local terms energy: -247.893687 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -73.128 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -583.925512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925512 (E_RNA) where: Base-Base interactions energy: -357.818 where: short stacking energy: -180.300 Base-Backbone interact. energy: 1.532 local terms energy: -227.638958 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -31.595 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -537.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.615898 (E_RNA) where: Base-Base interactions energy: -323.952 where: short stacking energy: -138.851 Base-Backbone interact. energy: -1.546 local terms energy: -212.118049 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -456.622786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.622786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.622786 (E_RNA) where: Base-Base interactions energy: -281.697 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.281 local terms energy: -174.644878 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -30.790 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: 299 Temperature: 1.100000 Total energy: -366.184061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.184061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.184061 (E_RNA) where: Base-Base interactions energy: -183.640 where: short stacking energy: -110.414 Base-Backbone interact. energy: -1.184 local terms energy: -181.360673 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -21.296 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: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -426.499884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.499884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.499884 (E_RNA) where: Base-Base interactions energy: -253.444 where: short stacking energy: -132.526 Base-Backbone interact. energy: -0.658 local terms energy: -172.397199 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -35.800 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -269.606197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.606197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.606197 (E_RNA) where: Base-Base interactions energy: -123.407 where: short stacking energy: -70.068 Base-Backbone interact. energy: -0.871 local terms energy: -145.328063 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: 2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -264.301146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.301146 (E_RNA) where: Base-Base interactions energy: -103.417 where: short stacking energy: -65.065 Base-Backbone interact. energy: 1.550 local terms energy: -162.433826 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -199.875270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.875270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.875270 (E_RNA) where: Base-Base interactions energy: -57.424 where: short stacking energy: -54.708 Base-Backbone interact. energy: -1.200 local terms energy: -141.251781 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -8.337 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -205.855038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.855038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.855038 (E_RNA) where: Base-Base interactions energy: -70.609 where: short stacking energy: -43.130 Base-Backbone interact. energy: 0.819 local terms energy: -136.064226 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -2.990 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -693.721822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.721822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.721822 (E_RNA) where: Base-Base interactions energy: -451.972 where: short stacking energy: -221.233 Base-Backbone interact. energy: -0.207 local terms energy: -241.543101 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -74.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -573.019543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019543 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -186.698 Base-Backbone interact. energy: -0.177 local terms energy: -216.835796 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -57.376 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -558.859839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.859839 (E_RNA) where: Base-Base interactions energy: -349.998 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.119 local terms energy: -208.742842 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -496.872513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.872513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.872513 (E_RNA) where: Base-Base interactions energy: -291.551 where: short stacking energy: -141.539 Base-Backbone interact. energy: 1.981 local terms energy: -207.301979 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -437.139568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.139568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.139568 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -119.092 Base-Backbone interact. energy: -0.052 local terms energy: -182.860425 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -350.348467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.348467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.348467 (E_RNA) where: Base-Base interactions energy: -168.611 where: short stacking energy: -105.562 Base-Backbone interact. energy: -3.512 local terms energy: -178.225150 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -286.096021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.096021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.096021 (E_RNA) where: Base-Base interactions energy: -135.997 where: short stacking energy: -84.271 Base-Backbone interact. energy: -1.275 local terms energy: -148.824701 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -280.738519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.738519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.738519 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -85.040 Base-Backbone interact. energy: 0.824 local terms energy: -148.645160 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -195.698125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.698125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.698125 (E_RNA) where: Base-Base interactions energy: -67.391 where: short stacking energy: -66.108 Base-Backbone interact. energy: 2.647 local terms energy: -130.953844 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -179.750710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.750710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.750710 (E_RNA) where: Base-Base interactions energy: -57.694 where: short stacking energy: -32.486 Base-Backbone interact. energy: -1.877 local terms energy: -120.179192 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -20.950 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -673.212487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.212487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.212487 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -210.591 Base-Backbone interact. energy: -0.434 local terms energy: -230.491158 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -68.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -588.387180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.387180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387180 (E_RNA) where: Base-Base interactions energy: -357.278 where: short stacking energy: -177.483 Base-Backbone interact. energy: -0.710 local terms energy: -230.399676 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -538.211006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211006 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.443 local terms energy: -210.814411 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -45.134 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -497.424109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.424109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.424109 (E_RNA) where: Base-Base interactions energy: -296.512 where: short stacking energy: -138.252 Base-Backbone interact. energy: 0.019 local terms energy: -200.931011 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -33.415 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: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -449.513362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.513362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.513362 (E_RNA) where: Base-Base interactions energy: -262.164 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.776 local terms energy: -186.573527 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -349.483688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.483688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.483688 (E_RNA) where: Base-Base interactions energy: -178.447 where: short stacking energy: -112.986 Base-Backbone interact. energy: 2.578 local terms energy: -173.614339 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -287.792883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.792883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.792883 (E_RNA) where: Base-Base interactions energy: -127.403 where: short stacking energy: -78.743 Base-Backbone interact. energy: 0.982 local terms energy: -161.371720 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -15.653 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -225.558350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.558350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.558350 (E_RNA) where: Base-Base interactions energy: -105.690 where: short stacking energy: -62.503 Base-Backbone interact. energy: 1.453 local terms energy: -121.320877 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -16.457 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -192.747933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.747933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.747933 (E_RNA) where: Base-Base interactions energy: -59.371 where: short stacking energy: -57.199 Base-Backbone interact. energy: 1.540 local terms energy: -134.916723 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -185.360704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.360704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.360704 (E_RNA) where: Base-Base interactions energy: -61.254 where: short stacking energy: -50.411 Base-Backbone interact. energy: -2.680 local terms energy: -121.426805 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -661.294774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.294774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.294774 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -196.052 Base-Backbone interact. energy: -0.368 local terms energy: -233.664978 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -584.038704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.038704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038704 (E_RNA) where: Base-Base interactions energy: -355.891 where: short stacking energy: -170.524 Base-Backbone interact. energy: 0.062 local terms energy: -228.210245 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -523.284104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.284104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.284104 (E_RNA) where: Base-Base interactions energy: -312.340 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.601 local terms energy: -210.343060 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -40.694 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -539.112876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.112876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.112876 (E_RNA) where: Base-Base interactions energy: -326.864 where: short stacking energy: -155.056 Base-Backbone interact. energy: -1.176 local terms energy: -211.072115 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -45.606 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -434.357013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.357013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.357013 (E_RNA) where: Base-Base interactions energy: -245.298 where: short stacking energy: -126.743 Base-Backbone interact. energy: 0.801 local terms energy: -189.859871 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -328.592604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.592604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.592604 (E_RNA) where: Base-Base interactions energy: -161.138 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.498 local terms energy: -166.956655 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -11.606 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -307.350945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.350945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.350945 (E_RNA) where: Base-Base interactions energy: -134.673 where: short stacking energy: -85.069 Base-Backbone interact. energy: -0.329 local terms energy: -172.348964 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -271.767736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.767736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.767736 (E_RNA) where: Base-Base interactions energy: -127.340 where: short stacking energy: -81.111 Base-Backbone interact. energy: -0.447 local terms energy: -143.981274 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -13.931 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -207.808096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.808096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.808096 (E_RNA) where: Base-Base interactions energy: -68.653 where: short stacking energy: -55.304 Base-Backbone interact. energy: -0.203 local terms energy: -138.951984 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: 10.481 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -186.559210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.559210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.559210 (E_RNA) where: Base-Base interactions energy: -48.265 where: short stacking energy: -47.678 Base-Backbone interact. energy: -0.689 local terms energy: -137.604597 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: 0.423 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: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -657.249203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.249203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.249203 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -207.159 Base-Backbone interact. energy: -0.270 local terms energy: -241.902976 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -570.366164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.366164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.366164 (E_RNA) where: Base-Base interactions energy: -358.375 where: short stacking energy: -174.063 Base-Backbone interact. energy: -1.615 local terms energy: -210.376132 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -535.400816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400816 (E_RNA) where: Base-Base interactions energy: -338.043 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.513 local terms energy: -196.844413 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -540.616874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.616874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616874 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -180.001 Base-Backbone interact. energy: -0.700 local terms energy: -218.625134 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -413.854193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.854193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.854193 (E_RNA) where: Base-Base interactions energy: -232.176 where: short stacking energy: -118.530 Base-Backbone interact. energy: 0.799 local terms energy: -182.476742 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -308.768003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.768003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.768003 (E_RNA) where: Base-Base interactions energy: -150.329 where: short stacking energy: -102.868 Base-Backbone interact. energy: -0.065 local terms energy: -158.374017 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -298.348756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.348756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.348756 (E_RNA) where: Base-Base interactions energy: -138.146 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.295 local terms energy: -159.907407 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -287.148638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.148638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.148638 (E_RNA) where: Base-Base interactions energy: -145.497 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.307 local terms energy: -141.345069 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -7.229 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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -200.408878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.408878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.408878 (E_RNA) where: Base-Base interactions energy: -58.263 where: short stacking energy: -43.622 Base-Backbone interact. energy: -1.003 local terms energy: -141.142628 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -0.898 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -211.450804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.450804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.450804 (E_RNA) where: Base-Base interactions energy: -69.245 where: short stacking energy: -58.629 Base-Backbone interact. energy: 0.158 local terms energy: -142.363435 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -18.103 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -680.933128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.933128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.933128 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -199.034 Base-Backbone interact. energy: -0.228 local terms energy: -247.636135 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -557.863993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863993 (E_RNA) where: Base-Base interactions energy: -356.814 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.650 local terms energy: -200.400022 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -26.179 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -554.554735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554735 (E_RNA) where: Base-Base interactions energy: -346.450 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.828 local terms energy: -207.276581 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -488.299765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.299765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.299765 (E_RNA) where: Base-Base interactions energy: -283.064 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.952 local terms energy: -204.283905 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -44.875 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: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -421.652567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.652567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.652567 (E_RNA) where: Base-Base interactions energy: -251.500 where: short stacking energy: -142.942 Base-Backbone interact. energy: 1.565 local terms energy: -171.717549 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -290.029765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.029765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.029765 (E_RNA) where: Base-Base interactions energy: -130.864 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.579 local terms energy: -158.587401 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -9.875 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -314.928711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.928711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.928711 (E_RNA) where: Base-Base interactions energy: -147.725 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.675 local terms energy: -166.528913 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -19.476 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: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -302.140892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.140892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.140892 (E_RNA) where: Base-Base interactions energy: -142.502 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.184 local terms energy: -159.455510 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -12.460 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -192.931488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.931488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.931488 (E_RNA) where: Base-Base interactions energy: -63.055 where: short stacking energy: -57.014 Base-Backbone interact. energy: -0.689 local terms energy: -129.187966 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -186.282689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.282689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.282689 (E_RNA) where: Base-Base interactions energy: -76.668 where: short stacking energy: -66.166 Base-Backbone interact. energy: -0.105 local terms energy: -109.509867 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -671.597379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.597379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.597379 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -216.323 Base-Backbone interact. energy: -0.082 local terms energy: -229.805948 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -562.002854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002854 (E_RNA) where: Base-Base interactions energy: -344.543 where: short stacking energy: -174.547 Base-Backbone interact. energy: 0.040 local terms energy: -217.499871 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -50.712 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -535.361946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.361946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.361946 (E_RNA) where: Base-Base interactions energy: -339.743 where: short stacking energy: -146.344 Base-Backbone interact. energy: -1.204 local terms energy: -194.415063 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -402.847302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.847302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.847302 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -117.997 Base-Backbone interact. energy: -1.584 local terms energy: -175.470393 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -477.179228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.179228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.179228 (E_RNA) where: Base-Base interactions energy: -287.232 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.019 local terms energy: -189.928715 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -311.239045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.239045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.239045 (E_RNA) where: Base-Base interactions energy: -149.278 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.588 local terms energy: -161.372905 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -274.056997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.056997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.056997 (E_RNA) where: Base-Base interactions energy: -121.549 where: short stacking energy: -80.196 Base-Backbone interact. energy: 1.202 local terms energy: -153.710541 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -24.620 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: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -278.805033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.805033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.805033 (E_RNA) where: Base-Base interactions energy: -131.256 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.648 local terms energy: -146.901312 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -186.980303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.980303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.980303 (E_RNA) where: Base-Base interactions energy: -56.235 where: short stacking energy: -49.598 Base-Backbone interact. energy: -0.972 local terms energy: -129.772985 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -176.142741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.142741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.142741 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -43.857 Base-Backbone interact. energy: 1.750 local terms energy: -132.697965 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -15.133 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -672.223882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.223882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.223882 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -213.983 Base-Backbone interact. energy: -0.235 local terms energy: -233.403258 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -66.789 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -553.029579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.029579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029579 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -173.529 Base-Backbone interact. energy: -1.097 local terms energy: -207.405319 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -550.880135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.880135 (E_RNA) where: Base-Base interactions energy: -346.427 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.020 local terms energy: -204.433788 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -404.972169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.972169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.972169 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -125.607 Base-Backbone interact. energy: -1.387 local terms energy: -165.374847 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -475.422400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.422400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.422400 (E_RNA) where: Base-Base interactions energy: -285.184 where: short stacking energy: -153.151 Base-Backbone interact. energy: 1.432 local terms energy: -191.671019 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -339.415238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.415238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.415238 (E_RNA) where: Base-Base interactions energy: -163.006 where: short stacking energy: -82.992 Base-Backbone interact. energy: -1.514 local terms energy: -174.894882 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -311.413296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.413296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.413296 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -87.062 Base-Backbone interact. energy: 0.717 local terms energy: -146.238381 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -7.948 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -267.919080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.919080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.919080 (E_RNA) where: Base-Base interactions energy: -124.625 where: short stacking energy: -74.251 Base-Backbone interact. energy: 0.695 local terms energy: -143.989170 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -1.797 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -195.712601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.712601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.712601 (E_RNA) where: Base-Base interactions energy: -59.986 where: short stacking energy: -56.930 Base-Backbone interact. energy: -2.274 local terms energy: -133.451886 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -7.165 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: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -179.225869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.225869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.225869 (E_RNA) where: Base-Base interactions energy: -55.971 where: short stacking energy: -39.657 Base-Backbone interact. energy: -0.889 local terms energy: -122.366019 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: 10.150 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -660.864861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.864861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.864861 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -204.938 Base-Backbone interact. energy: 0.059 local terms energy: -235.552053 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -61.571 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -593.306526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306526 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -173.031 Base-Backbone interact. energy: -2.022 local terms energy: -212.878716 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -548.091639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.091639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091639 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.667 local terms energy: -214.575495 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -28.972 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -501.693377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.693377 (E_RNA) where: Base-Base interactions energy: -298.045 where: short stacking energy: -159.423 Base-Backbone interact. energy: 0.056 local terms energy: -203.705045 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.849 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: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -381.890133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.890133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.890133 (E_RNA) where: Base-Base interactions energy: -199.729 where: short stacking energy: -106.676 Base-Backbone interact. energy: -1.711 local terms energy: -180.449628 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -16.420 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -298.040432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.040432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.040432 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -73.345 Base-Backbone interact. energy: 1.469 local terms energy: -149.672148 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -303.853333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.853333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.853333 (E_RNA) where: Base-Base interactions energy: -147.934 where: short stacking energy: -82.525 Base-Backbone interact. energy: 1.182 local terms energy: -157.101521 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -208.173437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.173437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.173437 (E_RNA) where: Base-Base interactions energy: -79.453 where: short stacking energy: -68.145 Base-Backbone interact. energy: -1.091 local terms energy: -127.629100 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -0.122 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -192.872471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.872471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.872471 (E_RNA) where: Base-Base interactions energy: -63.461 where: short stacking energy: -49.589 Base-Backbone interact. energy: -0.404 local terms energy: -129.007511 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -2.426 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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -190.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.822268 (E_RNA) where: Base-Base interactions energy: -64.083 where: short stacking energy: -54.671 Base-Backbone interact. energy: 1.667 local terms energy: -128.405857 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: 4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -670.132983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.132983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.132983 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -209.663 Base-Backbone interact. energy: -0.646 local terms energy: -240.251503 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -61.968 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -580.413794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.413794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413794 (E_RNA) where: Base-Base interactions energy: -359.855 where: short stacking energy: -165.197 Base-Backbone interact. energy: 1.409 local terms energy: -221.967559 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -37.397 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -535.973728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.973728 (E_RNA) where: Base-Base interactions energy: -328.730 where: short stacking energy: -168.750 Base-Backbone interact. energy: 0.854 local terms energy: -208.097399 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -52.163 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: 308 Temperature: 1.050000 Total energy: -486.468294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.468294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.468294 (E_RNA) where: Base-Base interactions energy: -301.386 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.356 local terms energy: -184.726014 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -32.791 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: 308 Temperature: 1.100000 Total energy: -430.618258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.618258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.618258 (E_RNA) where: Base-Base interactions energy: -246.727 where: short stacking energy: -111.288 Base-Backbone interact. energy: 1.145 local terms energy: -185.036784 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -307.033137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.033137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.033137 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.384 local terms energy: -161.812606 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -233.567464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.567464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.567464 (E_RNA) where: Base-Base interactions energy: -104.783 where: short stacking energy: -89.287 Base-Backbone interact. energy: 3.053 local terms energy: -131.836927 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -281.339896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.339896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.339896 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -76.785 Base-Backbone interact. energy: -1.178 local terms energy: -135.354718 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -184.995254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.995254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.995254 (E_RNA) where: Base-Base interactions energy: -71.327 where: short stacking energy: -58.832 Base-Backbone interact. energy: 4.915 local terms energy: -118.583414 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: 9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -194.865552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865552 (E_RNA) where: Base-Base interactions energy: -51.334 where: short stacking energy: -51.334 Base-Backbone interact. energy: 2.827 local terms energy: -146.358706 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -672.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.999700 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -209.273 Base-Backbone interact. energy: -0.754 local terms energy: -247.644078 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -64.019 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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -598.549627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.549627 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -182.779 Base-Backbone interact. energy: -0.601 local terms energy: -223.197456 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -534.616840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616840 (E_RNA) where: Base-Base interactions energy: -304.710 where: short stacking energy: -160.442 Base-Backbone interact. energy: -1.263 local terms energy: -228.644107 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -38.374 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -415.828080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.828080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.828080 (E_RNA) where: Base-Base interactions energy: -230.926 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.578 local terms energy: -184.324001 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -459.763420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.763420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.763420 (E_RNA) where: Base-Base interactions energy: -280.793 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.888 local terms energy: -178.082805 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -32.549 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -327.948654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.948654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.948654 (E_RNA) where: Base-Base interactions energy: -167.548 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.725 local terms energy: -159.675497 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -267.802458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.802458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.802458 (E_RNA) where: Base-Base interactions energy: -138.812 where: short stacking energy: -88.702 Base-Backbone interact. energy: 2.452 local terms energy: -131.443118 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -205.854779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.854779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.854779 (E_RNA) where: Base-Base interactions energy: -56.526 where: short stacking energy: -53.675 Base-Backbone interact. energy: 1.437 local terms energy: -150.765442 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: 3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -260.444678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.444678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.444678 (E_RNA) where: Base-Base interactions energy: -116.099 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.687 local terms energy: -143.658646 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -193.545007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.545007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.545007 (E_RNA) where: Base-Base interactions energy: -58.605 where: short stacking energy: -45.927 Base-Backbone interact. energy: -0.251 local terms energy: -134.689117 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -672.789843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.789843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.789843 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -212.489 Base-Backbone interact. energy: -0.185 local terms energy: -241.825085 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -576.935944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935944 (E_RNA) where: Base-Base interactions energy: -351.747 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.248 local terms energy: -224.940569 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -569.590103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590103 (E_RNA) where: Base-Base interactions energy: -357.741 where: short stacking energy: -184.817 Base-Backbone interact. energy: 1.372 local terms energy: -213.221193 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -448.388156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.388156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.388156 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.566 local terms energy: -187.516238 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.870 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: 310 Temperature: 1.100000 Total energy: -443.691466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.691466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.691466 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.921 local terms energy: -175.296361 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -316.664605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.664605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.664605 (E_RNA) where: Base-Base interactions energy: -139.123 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.720 local terms energy: -176.822486 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -229.427568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.427568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.427568 (E_RNA) where: Base-Base interactions energy: -83.895 where: short stacking energy: -77.861 Base-Backbone interact. energy: -1.337 local terms energy: -144.195394 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -236.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.918630 (E_RNA) where: Base-Base interactions energy: -96.701 where: short stacking energy: -60.340 Base-Backbone interact. energy: 0.392 local terms energy: -140.609154 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -9.377 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -269.385974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.385974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.385974 (E_RNA) where: Base-Base interactions energy: -109.429 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.480 local terms energy: -159.477236 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -9.224 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -194.909938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.909938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.909938 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -52.818 Base-Backbone interact. energy: -0.856 local terms energy: -125.942329 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: 8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -665.519824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.519824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.519824 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -211.425 Base-Backbone interact. energy: 1.796 local terms energy: -235.976603 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -64.999 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -564.411698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411698 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -198.647 Base-Backbone interact. energy: 0.035 local terms energy: -205.958217 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -572.687419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687419 (E_RNA) where: Base-Base interactions energy: -371.949 where: short stacking energy: -159.923 Base-Backbone interact. energy: -2.698 local terms energy: -198.040741 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -449.399466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.399466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.399466 (E_RNA) where: Base-Base interactions energy: -255.446 where: short stacking energy: -137.848 Base-Backbone interact. energy: 0.023 local terms energy: -193.976187 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -434.041079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.041079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.041079 (E_RNA) where: Base-Base interactions energy: -242.593 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.484 local terms energy: -190.964118 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -364.917852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.917852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.917852 (E_RNA) where: Base-Base interactions energy: -175.475 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.083 local terms energy: -189.359152 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -219.671796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671796 (E_RNA) where: Base-Base interactions energy: -76.614 where: short stacking energy: -76.545 Base-Backbone interact. energy: -1.347 local terms energy: -141.710106 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -3.192 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -292.749138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.749138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.749138 (E_RNA) where: Base-Base interactions energy: -149.668 where: short stacking energy: -92.628 Base-Backbone interact. energy: -1.742 local terms energy: -141.338466 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -5.835 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: 311 Temperature: 1.300000 Total energy: -214.279878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.279878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.279878 (E_RNA) where: Base-Base interactions energy: -85.732 where: short stacking energy: -56.233 Base-Backbone interact. energy: -1.002 local terms energy: -127.545623 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -196.521695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.521695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.521695 (E_RNA) where: Base-Base interactions energy: -49.623 where: short stacking energy: -46.438 Base-Backbone interact. energy: -0.956 local terms energy: -145.942789 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -1.792 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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -682.965142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.965142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.965142 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -208.799 Base-Backbone interact. energy: -0.147 local terms energy: -244.965842 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -70.446 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -579.856026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.856026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.856026 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -180.519 Base-Backbone interact. energy: -1.174 local terms energy: -233.023322 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -601.075009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075009 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -190.088 Base-Backbone interact. energy: -0.123 local terms energy: -222.603552 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -29.977 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -445.825268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.825268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.825268 (E_RNA) where: Base-Base interactions energy: -254.142 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.804 local terms energy: -190.880100 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -458.816055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.816055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.816055 (E_RNA) where: Base-Base interactions energy: -281.575 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.006 local terms energy: -177.235323 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -24.738 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: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -363.338286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.338286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.338286 (E_RNA) where: Base-Base interactions energy: -177.896 where: short stacking energy: -104.275 Base-Backbone interact. energy: 0.099 local terms energy: -185.541931 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -285.379305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.379305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.379305 (E_RNA) where: Base-Base interactions energy: -152.479 where: short stacking energy: -101.539 Base-Backbone interact. energy: -1.343 local terms energy: -131.557210 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -228.551062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.551062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.551062 (E_RNA) where: Base-Base interactions energy: -85.500 where: short stacking energy: -84.621 Base-Backbone interact. energy: -1.785 local terms energy: -141.265582 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -202.572566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.572566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.572566 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -58.202 Base-Backbone interact. energy: 0.423 local terms energy: -137.510276 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -193.289464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.289464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.289464 (E_RNA) where: Base-Base interactions energy: -70.215 where: short stacking energy: -46.960 Base-Backbone interact. energy: -0.880 local terms energy: -122.195251 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -682.874112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.874112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.874112 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -214.713 Base-Backbone interact. energy: -0.410 local terms energy: -247.880678 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -567.081044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081044 (E_RNA) where: Base-Base interactions energy: -343.476 where: short stacking energy: -192.357 Base-Backbone interact. energy: 0.434 local terms energy: -224.039237 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -58.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -589.059908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.059908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059908 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.382 local terms energy: -210.003847 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -456.694832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.694832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694832 (E_RNA) where: Base-Base interactions energy: -251.081 where: short stacking energy: -141.692 Base-Backbone interact. energy: 1.345 local terms energy: -206.959377 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -41.316 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -437.559466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.559466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.559466 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.468 local terms energy: -189.419177 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -357.023562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.023562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.023562 (E_RNA) where: Base-Base interactions energy: -182.187 where: short stacking energy: -99.664 Base-Backbone interact. energy: 1.084 local terms energy: -175.920420 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -302.403818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.403818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.403818 (E_RNA) where: Base-Base interactions energy: -144.979 where: short stacking energy: -80.679 Base-Backbone interact. energy: 1.512 local terms energy: -158.937423 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -199.691904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.691904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.691904 (E_RNA) where: Base-Base interactions energy: -55.092 where: short stacking energy: -42.024 Base-Backbone interact. energy: -2.047 local terms energy: -142.552576 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: 5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -195.241228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.241228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.241228 (E_RNA) where: Base-Base interactions energy: -50.290 where: short stacking energy: -45.606 Base-Backbone interact. energy: 1.173 local terms energy: -146.124330 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -178.990743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.990743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.990743 (E_RNA) where: Base-Base interactions energy: -54.707 where: short stacking energy: -50.584 Base-Backbone interact. energy: 0.482 local terms energy: -124.765922 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: 9.278 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -678.823597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.823597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.823597 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -211.030 Base-Backbone interact. energy: 0.207 local terms energy: -246.334666 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -577.944669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.944669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944669 (E_RNA) where: Base-Base interactions energy: -355.070 where: short stacking energy: -196.594 Base-Backbone interact. energy: -0.804 local terms energy: -222.070551 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -60.564 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: 314 Temperature: 1.000000 Total energy: -558.459179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459179 (E_RNA) where: Base-Base interactions energy: -356.084 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.969 local terms energy: -201.405200 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -53.489 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -457.135578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.135578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.135578 (E_RNA) where: Base-Base interactions energy: -266.482 where: short stacking energy: -139.330 Base-Backbone interact. energy: 0.358 local terms energy: -191.011822 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -445.494373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.494373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.494373 (E_RNA) where: Base-Base interactions energy: -263.199 where: short stacking energy: -127.078 Base-Backbone interact. energy: -3.282 local terms energy: -179.013516 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -348.670192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.670192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.670192 (E_RNA) where: Base-Base interactions energy: -171.500 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.287 local terms energy: -176.883360 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -290.411631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.411631 (E_RNA) where: Base-Base interactions energy: -135.416 where: short stacking energy: -80.458 Base-Backbone interact. energy: -1.480 local terms energy: -153.516527 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -192.838353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.838353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.838353 (E_RNA) where: Base-Base interactions energy: -64.155 where: short stacking energy: -63.673 Base-Backbone interact. energy: -1.630 local terms energy: -127.053358 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: 7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -187.936344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.936344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.936344 (E_RNA) where: Base-Base interactions energy: -58.624 where: short stacking energy: -48.001 Base-Backbone interact. energy: -1.160 local terms energy: -128.152164 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: 1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -173.306292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.306292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.306292 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -46.298 Base-Backbone interact. energy: -0.962 local terms energy: -125.296860 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -676.572556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.572556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.572556 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -219.936 Base-Backbone interact. energy: 0.104 local terms energy: -248.201543 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -71.525 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -581.065937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.065937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065937 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -174.004 Base-Backbone interact. energy: 0.339 local terms energy: -229.316508 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -547.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667943 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.458 local terms energy: -218.531805 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -448.463200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.463200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.463200 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.303 local terms energy: -195.829250 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -408.638461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.638461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.638461 (E_RNA) where: Base-Base interactions energy: -222.726 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.211 local terms energy: -185.700999 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -346.116030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.116030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.116030 (E_RNA) where: Base-Base interactions energy: -174.989 where: short stacking energy: -107.682 Base-Backbone interact. energy: 3.487 local terms energy: -174.614544 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -273.129812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.129812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.129812 (E_RNA) where: Base-Base interactions energy: -120.606 where: short stacking energy: -60.245 Base-Backbone interact. energy: -0.247 local terms energy: -152.276575 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -7.055 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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -204.286400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.286400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.286400 (E_RNA) where: Base-Base interactions energy: -66.544 where: short stacking energy: -52.620 Base-Backbone interact. energy: -0.235 local terms energy: -137.507075 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -206.621615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.621615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.621615 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -60.403 Base-Backbone interact. energy: 1.033 local terms energy: -144.252036 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -179.285313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.285313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.285313 (E_RNA) where: Base-Base interactions energy: -67.720 where: short stacking energy: -42.656 Base-Backbone interact. energy: -1.390 local terms energy: -110.175572 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: 18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -675.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.602586 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -205.849 Base-Backbone interact. energy: 1.106 local terms energy: -245.709957 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -563.139963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.139963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139963 (E_RNA) where: Base-Base interactions energy: -352.595 where: short stacking energy: -174.226 Base-Backbone interact. energy: 1.388 local terms energy: -211.932537 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -534.217704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.217704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217704 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -178.988 Base-Backbone interact. energy: -0.471 local terms energy: -220.919430 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -53.947 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -492.665552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.665552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.665552 (E_RNA) where: Base-Base interactions energy: -276.964 where: short stacking energy: -156.865 Base-Backbone interact. energy: 0.129 local terms energy: -215.830502 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -49.005 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -390.220623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.220623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.220623 (E_RNA) where: Base-Base interactions energy: -234.900 where: short stacking energy: -122.608 Base-Backbone interact. energy: -2.125 local terms energy: -153.195428 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -337.848209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.848209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.848209 (E_RNA) where: Base-Base interactions energy: -169.195 where: short stacking energy: -101.766 Base-Backbone interact. energy: 0.820 local terms energy: -169.473529 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -290.735926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.735926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.735926 (E_RNA) where: Base-Base interactions energy: -140.656 where: short stacking energy: -81.122 Base-Backbone interact. energy: 0.233 local terms energy: -150.313086 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -5.217 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -218.558313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.558313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.558313 (E_RNA) where: Base-Base interactions energy: -72.243 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.446 local terms energy: -145.868846 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -208.317681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.317681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.317681 (E_RNA) where: Base-Base interactions energy: -69.778 where: short stacking energy: -48.802 Base-Backbone interact. energy: -0.751 local terms energy: -137.788344 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -185.069864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.069864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.069864 (E_RNA) where: Base-Base interactions energy: -61.778 where: short stacking energy: -50.824 Base-Backbone interact. energy: 4.337 local terms energy: -127.629555 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -1.739 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -669.235210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.235210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.235210 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -214.689 Base-Backbone interact. energy: -0.270 local terms energy: -249.913778 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -540.684598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.684598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684598 (E_RNA) where: Base-Base interactions energy: -321.504 where: short stacking energy: -160.326 Base-Backbone interact. energy: -1.104 local terms energy: -218.076112 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -524.357963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.357963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.357963 (E_RNA) where: Base-Base interactions energy: -305.501 where: short stacking energy: -162.702 Base-Backbone interact. energy: -1.265 local terms energy: -217.591691 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -48.684 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -456.168730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.168730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.168730 (E_RNA) where: Base-Base interactions energy: -262.892 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.579 local terms energy: -192.697714 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -43.577 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -368.396929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.396929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.396929 (E_RNA) where: Base-Base interactions energy: -206.321 where: short stacking energy: -107.716 Base-Backbone interact. energy: 2.277 local terms energy: -164.353572 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -11.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -356.796294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.796294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.796294 (E_RNA) where: Base-Base interactions energy: -195.418 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.343 local terms energy: -161.035905 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -21.288 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -301.107564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.107564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.107564 (E_RNA) where: Base-Base interactions energy: -138.138 where: short stacking energy: -95.760 Base-Backbone interact. energy: -1.997 local terms energy: -160.972233 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -13.946 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: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -211.826133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.826133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.826133 (E_RNA) where: Base-Base interactions energy: -63.843 where: short stacking energy: -59.385 Base-Backbone interact. energy: -0.458 local terms energy: -147.524921 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -187.300767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.300767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.300767 (E_RNA) where: Base-Base interactions energy: -54.067 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.169 local terms energy: -133.064917 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -213.104136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.104136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.104136 (E_RNA) where: Base-Base interactions energy: -94.204 where: short stacking energy: -55.717 Base-Backbone interact. energy: 0.065 local terms energy: -118.965453 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: 7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -673.697101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.697101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.697101 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -223.460 Base-Backbone interact. energy: -0.227 local terms energy: -238.032761 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -75.603 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -537.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.250872 (E_RNA) where: Base-Base interactions energy: -328.620 where: short stacking energy: -147.144 Base-Backbone interact. energy: -1.281 local terms energy: -207.349973 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -36.466 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -507.573869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.573869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.573869 (E_RNA) where: Base-Base interactions energy: -305.322 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.288 local terms energy: -201.964257 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -428.314118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.314118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.314118 (E_RNA) where: Base-Base interactions energy: -254.462 where: short stacking energy: -147.849 Base-Backbone interact. energy: 0.884 local terms energy: -174.736050 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -28.617 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: 318 Temperature: 1.100000 Total energy: -386.052234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.052234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052234 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -116.836 Base-Backbone interact. energy: 0.192 local terms energy: -177.562237 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -26.208 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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -344.355836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.355836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355836 (E_RNA) where: Base-Base interactions energy: -174.520 where: short stacking energy: -106.219 Base-Backbone interact. energy: 0.604 local terms energy: -170.439581 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -295.187929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.187929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.187929 (E_RNA) where: Base-Base interactions energy: -140.295 where: short stacking energy: -80.350 Base-Backbone interact. energy: -0.715 local terms energy: -154.177935 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -13.599 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -219.573604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.573604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.573604 (E_RNA) where: Base-Base interactions energy: -79.567 where: short stacking energy: -61.293 Base-Backbone interact. energy: 1.248 local terms energy: -141.255195 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: 1.559 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: 318 Temperature: 1.300000 Total energy: -214.417877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.417877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.417877 (E_RNA) where: Base-Base interactions energy: -72.361 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.273 local terms energy: -141.784306 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -7.043 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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -189.498779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.498779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.498779 (E_RNA) where: Base-Base interactions energy: -67.411 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.711 local terms energy: -121.376651 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -688.597538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.597538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.597538 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -225.548 Base-Backbone interact. energy: -0.422 local terms energy: -236.283147 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -553.639706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639706 (E_RNA) where: Base-Base interactions energy: -327.220 where: short stacking energy: -183.619 Base-Backbone interact. energy: -1.077 local terms energy: -225.342561 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -489.414419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.414419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.414419 (E_RNA) where: Base-Base interactions energy: -285.024 where: short stacking energy: -142.614 Base-Backbone interact. energy: 0.111 local terms energy: -204.500947 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -29.091 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -420.625816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.625816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.625816 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -132.389 Base-Backbone interact. energy: -0.328 local terms energy: -176.810073 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -394.893617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.893617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.893617 (E_RNA) where: Base-Base interactions energy: -227.985 where: short stacking energy: -132.482 Base-Backbone interact. energy: 0.779 local terms energy: -167.687225 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -32.549 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -336.490951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.490951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.490951 (E_RNA) where: Base-Base interactions energy: -165.278 where: short stacking energy: -101.584 Base-Backbone interact. energy: 0.628 local terms energy: -171.840815 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -301.835622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.835622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.835622 (E_RNA) where: Base-Base interactions energy: -142.443 where: short stacking energy: -82.490 Base-Backbone interact. energy: -0.909 local terms energy: -158.483407 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -218.199453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.199453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.199453 (E_RNA) where: Base-Base interactions energy: -87.269 where: short stacking energy: -78.923 Base-Backbone interact. energy: 1.033 local terms energy: -131.963564 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -198.866376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.866376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.866376 (E_RNA) where: Base-Base interactions energy: -74.014 where: short stacking energy: -59.206 Base-Backbone interact. energy: 1.521 local terms energy: -126.372697 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: 8.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -187.044539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.044539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.044539 (E_RNA) where: Base-Base interactions energy: -66.950 where: short stacking energy: -45.687 Base-Backbone interact. energy: -0.167 local terms energy: -119.927514 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: 1.513 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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -689.422332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.422332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.422332 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -217.841 Base-Backbone interact. energy: -1.305 local terms energy: -250.543466 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -75.740 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -549.495389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495389 (E_RNA) where: Base-Base interactions energy: -318.833 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.237 local terms energy: -230.425543 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -507.438298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.438298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.438298 (E_RNA) where: Base-Base interactions energy: -294.802 where: short stacking energy: -148.369 Base-Backbone interact. energy: -1.364 local terms energy: -211.272643 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -445.332215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.332215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.332215 (E_RNA) where: Base-Base interactions energy: -259.185 where: short stacking energy: -145.442 Base-Backbone interact. energy: 1.712 local terms energy: -187.859771 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -419.471806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.471806 (E_RNA) where: Base-Base interactions energy: -244.220 where: short stacking energy: -133.463 Base-Backbone interact. energy: -0.572 local terms energy: -174.679697 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -333.597844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.597844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.597844 (E_RNA) where: Base-Base interactions energy: -168.427 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.547 local terms energy: -164.624092 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -295.223708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.223708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.223708 (E_RNA) where: Base-Base interactions energy: -144.305 where: short stacking energy: -71.906 Base-Backbone interact. energy: -0.896 local terms energy: -150.022726 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: 0.882 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -247.488047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.488047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.488047 (E_RNA) where: Base-Base interactions energy: -99.817 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.596 local terms energy: -147.074895 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -193.545485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.545485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.545485 (E_RNA) where: Base-Base interactions energy: -45.935 where: short stacking energy: -43.332 Base-Backbone interact. energy: 0.130 local terms energy: -147.739927 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -172.173466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.173466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.173466 (E_RNA) where: Base-Base interactions energy: -52.107 where: short stacking energy: -42.912 Base-Backbone interact. energy: 0.089 local terms energy: -120.155924 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: 5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -682.278588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.278588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.278588 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -217.387 Base-Backbone interact. energy: -1.664 local terms energy: -243.430149 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -558.415136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415136 (E_RNA) where: Base-Base interactions energy: -329.447 where: short stacking energy: -183.400 Base-Backbone interact. energy: -0.564 local terms energy: -228.404009 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -34.175 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: 321 Temperature: 1.000000 Total energy: -504.177018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.177018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177018 (E_RNA) where: Base-Base interactions energy: -312.289 where: short stacking energy: -160.642 Base-Backbone interact. energy: 1.627 local terms energy: -193.515527 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -479.628188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.628188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.628188 (E_RNA) where: Base-Base interactions energy: -287.774 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.111 local terms energy: -191.742994 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -386.606145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.606145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.606145 (E_RNA) where: Base-Base interactions energy: -200.979 where: short stacking energy: -95.293 Base-Backbone interact. energy: -1.310 local terms energy: -184.317656 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -341.158735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.158735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.158735 (E_RNA) where: Base-Base interactions energy: -180.258 where: short stacking energy: -99.889 Base-Backbone interact. energy: 3.316 local terms energy: -164.216182 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -11.446 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -280.858730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.858730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.858730 (E_RNA) where: Base-Base interactions energy: -132.184 where: short stacking energy: -73.287 Base-Backbone interact. energy: 0.552 local terms energy: -149.226398 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -268.052690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.052690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.052690 (E_RNA) where: Base-Base interactions energy: -121.325 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.818 local terms energy: -145.909499 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -203.714100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.714100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.714100 (E_RNA) where: Base-Base interactions energy: -67.885 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.817 local terms energy: -135.012770 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -6.377 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -192.166483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.166483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.166483 (E_RNA) where: Base-Base interactions energy: -67.314 where: short stacking energy: -44.237 Base-Backbone interact. energy: -1.831 local terms energy: -123.021429 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -680.053030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.053030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.053030 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -211.960 Base-Backbone interact. energy: -0.710 local terms energy: -240.589914 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -552.461908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461908 (E_RNA) where: Base-Base interactions energy: -338.695 where: short stacking energy: -185.291 Base-Backbone interact. energy: -0.349 local terms energy: -213.417785 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -495.907797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.907797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.907797 (E_RNA) where: Base-Base interactions energy: -291.754 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.412 local terms energy: -203.741247 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -49.843 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -490.262316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.262316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.262316 (E_RNA) where: Base-Base interactions energy: -297.298 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.946 local terms energy: -192.018096 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -24.991 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -417.598302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.598302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.598302 (E_RNA) where: Base-Base interactions energy: -237.040 where: short stacking energy: -117.076 Base-Backbone interact. energy: -1.263 local terms energy: -179.296130 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -27.269 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -351.028206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.028206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.028206 (E_RNA) where: Base-Base interactions energy: -186.857 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.603 local terms energy: -163.567884 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -295.092005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.092005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.092005 (E_RNA) where: Base-Base interactions energy: -134.232 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.058 local terms energy: -160.801810 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -275.734134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.734134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.734134 (E_RNA) where: Base-Base interactions energy: -126.294 where: short stacking energy: -81.698 Base-Backbone interact. energy: 0.311 local terms energy: -149.751241 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -193.433831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.433831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.433831 (E_RNA) where: Base-Base interactions energy: -61.791 where: short stacking energy: -48.461 Base-Backbone interact. energy: -0.352 local terms energy: -131.290520 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -179.971208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.971208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.971208 (E_RNA) where: Base-Base interactions energy: -63.941 where: short stacking energy: -61.356 Base-Backbone interact. energy: 0.224 local terms energy: -116.254295 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: 4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -681.112205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.112205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.112205 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -202.310 Base-Backbone interact. energy: -0.854 local terms energy: -263.302655 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -73.593 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -556.936713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936713 (E_RNA) where: Base-Base interactions energy: -340.671 where: short stacking energy: -184.207 Base-Backbone interact. energy: -0.974 local terms energy: -215.291850 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -484.798384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.798384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.798384 (E_RNA) where: Base-Base interactions energy: -283.630 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.245 local terms energy: -200.922979 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -470.992338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.992338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992338 (E_RNA) where: Base-Base interactions energy: -279.516 where: short stacking energy: -130.408 Base-Backbone interact. energy: 2.216 local terms energy: -193.691479 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -374.956261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.956261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.956261 (E_RNA) where: Base-Base interactions energy: -201.491 where: short stacking energy: -114.039 Base-Backbone interact. energy: 1.302 local terms energy: -174.767220 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -281.076031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.076031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.076031 (E_RNA) where: Base-Base interactions energy: -127.996 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.999 local terms energy: -152.080516 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -329.437248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.437248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.437248 (E_RNA) where: Base-Base interactions energy: -167.961 where: short stacking energy: -96.903 Base-Backbone interact. energy: -0.699 local terms energy: -160.777014 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -213.920270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.920270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.920270 (E_RNA) where: Base-Base interactions energy: -75.371 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.521 local terms energy: -138.027698 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -245.604118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.604118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.604118 (E_RNA) where: Base-Base interactions energy: -107.580 where: short stacking energy: -54.736 Base-Backbone interact. energy: 0.188 local terms energy: -138.212262 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -175.320395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.320395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.320395 (E_RNA) where: Base-Base interactions energy: -48.265 where: short stacking energy: -40.303 Base-Backbone interact. energy: -1.006 local terms energy: -126.049530 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: 7.059 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: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -680.266991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.266991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.266991 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -214.022 Base-Backbone interact. energy: -0.326 local terms energy: -257.036283 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -578.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971572 (E_RNA) where: Base-Base interactions energy: -342.673 where: short stacking energy: -184.935 Base-Backbone interact. energy: 0.360 local terms energy: -236.658163 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -492.565056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.565056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.565056 (E_RNA) where: Base-Base interactions energy: -301.804 where: short stacking energy: -170.225 Base-Backbone interact. energy: 3.532 local terms energy: -194.292980 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -27.766 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -498.932571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.932571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.932571 (E_RNA) where: Base-Base interactions energy: -293.718 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.552 local terms energy: -204.663067 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -390.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.435741 (E_RNA) where: Base-Base interactions energy: -223.990 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.042 local terms energy: -166.403973 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -25.173 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: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -283.738887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.738887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.738887 (E_RNA) where: Base-Base interactions energy: -126.723 where: short stacking energy: -75.393 Base-Backbone interact. energy: -0.368 local terms energy: -156.647503 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -325.219044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.219044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.219044 (E_RNA) where: Base-Base interactions energy: -178.574 where: short stacking energy: -103.521 Base-Backbone interact. energy: 0.878 local terms energy: -147.523018 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -214.920994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.920994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.920994 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -64.817 Base-Backbone interact. energy: 1.454 local terms energy: -151.558349 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -7.642 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -197.283936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.283936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.283936 (E_RNA) where: Base-Base interactions energy: -73.218 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.163 local terms energy: -123.903724 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -8.787 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -178.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.625544 (E_RNA) where: Base-Base interactions energy: -62.352 where: short stacking energy: -57.829 Base-Backbone interact. energy: -0.378 local terms energy: -115.894952 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -670.576767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.576767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.576767 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -216.327 Base-Backbone interact. energy: -0.363 local terms energy: -232.937679 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -547.477762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.477762 (E_RNA) where: Base-Base interactions energy: -327.071 where: short stacking energy: -171.780 Base-Backbone interact. energy: -1.355 local terms energy: -219.051450 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -479.948364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.948364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948364 (E_RNA) where: Base-Base interactions energy: -272.942 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.670 local terms energy: -206.336712 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -30.946 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -489.178544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.178544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.178544 (E_RNA) where: Base-Base interactions energy: -282.368 where: short stacking energy: -128.737 Base-Backbone interact. energy: 1.150 local terms energy: -207.960648 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -405.332175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.332175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.332175 (E_RNA) where: Base-Base interactions energy: -221.523 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.432 local terms energy: -183.377391 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -338.507310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.507310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.507310 (E_RNA) where: Base-Base interactions energy: -176.503 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.390 local terms energy: -161.614534 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -255.296513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.296513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.296513 (E_RNA) where: Base-Base interactions energy: -114.237 where: short stacking energy: -74.700 Base-Backbone interact. energy: -1.978 local terms energy: -139.082194 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -199.999012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.999012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.999012 (E_RNA) where: Base-Base interactions energy: -67.357 where: short stacking energy: -54.944 Base-Backbone interact. energy: -0.469 local terms energy: -132.172419 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -2.676 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -198.146149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.146149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.146149 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -46.680 Base-Backbone interact. energy: 4.364 local terms energy: -154.503448 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -190.011245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.011245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.011245 (E_RNA) where: Base-Base interactions energy: -63.251 where: short stacking energy: -53.687 Base-Backbone interact. energy: -1.097 local terms energy: -125.663106 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -682.583552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.583552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.583552 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -216.648 Base-Backbone interact. energy: 0.866 local terms energy: -239.821724 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -69.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -593.300773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300773 (E_RNA) where: Base-Base interactions energy: -358.729 where: short stacking energy: -167.070 Base-Backbone interact. energy: 0.763 local terms energy: -235.334937 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -37.355 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -517.583747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583747 (E_RNA) where: Base-Base interactions energy: -302.879 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.476 local terms energy: -214.228323 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -47.616 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -460.462428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.462428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.462428 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -131.172 Base-Backbone interact. energy: -1.800 local terms energy: -201.558712 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -415.857458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.857458 (E_RNA) where: Base-Base interactions energy: -231.318 where: short stacking energy: -125.574 Base-Backbone interact. energy: -1.045 local terms energy: -183.494747 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -330.994012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994012 (E_RNA) where: Base-Base interactions energy: -165.558 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.124 local terms energy: -165.311515 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -13.091 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -289.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.792330 (E_RNA) where: Base-Base interactions energy: -126.743 where: short stacking energy: -90.529 Base-Backbone interact. energy: -0.719 local terms energy: -162.330190 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -18.026 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -213.877338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.877338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.877338 (E_RNA) where: Base-Base interactions energy: -70.751 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.577 local terms energy: -142.548885 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -225.085774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.085774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.085774 (E_RNA) where: Base-Base interactions energy: -86.708 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.523 local terms energy: -137.854554 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -195.007041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.007041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.007041 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -47.741 Base-Backbone interact. energy: 0.515 local terms energy: -140.795159 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -672.811584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.811584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.811584 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -213.091 Base-Backbone interact. energy: -0.211 local terms energy: -242.881483 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -66.509 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -579.013927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013927 (E_RNA) where: Base-Base interactions energy: -355.221 where: short stacking energy: -176.324 Base-Backbone interact. energy: -0.579 local terms energy: -223.214032 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -503.391678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.391678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.391678 (E_RNA) where: Base-Base interactions energy: -289.846 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.551 local terms energy: -212.994499 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -439.105667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.105667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.105667 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.634 local terms energy: -177.693459 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -400.957758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.957758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.957758 (E_RNA) where: Base-Base interactions energy: -229.930 where: short stacking energy: -124.237 Base-Backbone interact. energy: -0.644 local terms energy: -170.383557 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -31.028 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -321.292930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.292930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.292930 (E_RNA) where: Base-Base interactions energy: -171.353 where: short stacking energy: -109.967 Base-Backbone interact. energy: 0.063 local terms energy: -150.003840 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -10.348 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -294.099112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.099112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.099112 (E_RNA) where: Base-Base interactions energy: -139.910 where: short stacking energy: -79.383 Base-Backbone interact. energy: 0.237 local terms energy: -154.426064 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -12.155 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -215.256926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.256926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.256926 (E_RNA) where: Base-Base interactions energy: -83.064 where: short stacking energy: -66.455 Base-Backbone interact. energy: 0.604 local terms energy: -132.797628 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -207.670639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.670639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.670639 (E_RNA) where: Base-Base interactions energy: -73.265 where: short stacking energy: -65.064 Base-Backbone interact. energy: 2.419 local terms energy: -136.824355 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -184.991994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.991994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.991994 (E_RNA) where: Base-Base interactions energy: -52.138 where: short stacking energy: -52.786 Base-Backbone interact. energy: 0.546 local terms energy: -133.400540 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -684.267051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.267051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.267051 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.109 local terms energy: -249.323053 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -74.389 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -612.499002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.499002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.499002 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -185.309 Base-Backbone interact. energy: 2.160 local terms energy: -230.581643 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -502.312659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.312659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.312659 (E_RNA) where: Base-Base interactions energy: -281.113 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.274 local terms energy: -220.925680 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -430.187053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.187053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.187053 (E_RNA) where: Base-Base interactions energy: -245.987 where: short stacking energy: -139.972 Base-Backbone interact. energy: -1.251 local terms energy: -182.948808 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -34.001 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -445.878336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.878336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.878336 (E_RNA) where: Base-Base interactions energy: -263.554 where: short stacking energy: -118.220 Base-Backbone interact. energy: -0.662 local terms energy: -181.662103 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -32.445 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -307.750348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.750348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.750348 (E_RNA) where: Base-Base interactions energy: -153.586 where: short stacking energy: -113.394 Base-Backbone interact. energy: 2.299 local terms energy: -156.463466 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -23.154 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -267.840013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.840013 (E_RNA) where: Base-Base interactions energy: -128.434 where: short stacking energy: -76.616 Base-Backbone interact. energy: -1.752 local terms energy: -137.653789 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -212.566729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.566729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.566729 (E_RNA) where: Base-Base interactions energy: -71.262 where: short stacking energy: -51.712 Base-Backbone interact. energy: -1.855 local terms energy: -139.450021 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -205.180958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.180958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.180958 (E_RNA) where: Base-Base interactions energy: -75.109 where: short stacking energy: -69.525 Base-Backbone interact. energy: -0.665 local terms energy: -129.406525 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -0.938 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -196.778209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.778209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.778209 (E_RNA) where: Base-Base interactions energy: -53.282 where: short stacking energy: -45.207 Base-Backbone interact. energy: -1.993 local terms energy: -141.503156 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: 0.613 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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -696.972792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.972792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.972792 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -220.446 Base-Backbone interact. energy: -0.462 local terms energy: -256.674508 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -76.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -612.887698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.887698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.887698 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -188.736 Base-Backbone interact. energy: 0.472 local terms energy: -235.409084 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -506.996510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.996510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.996510 (E_RNA) where: Base-Base interactions energy: -289.071 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.026 local terms energy: -217.899086 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -465.134846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.134846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.134846 (E_RNA) where: Base-Base interactions energy: -280.928 where: short stacking energy: -154.384 Base-Backbone interact. energy: 2.869 local terms energy: -187.076495 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -39.702 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -424.248316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.248316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.248316 (E_RNA) where: Base-Base interactions energy: -235.100 where: short stacking energy: -129.747 Base-Backbone interact. energy: -0.709 local terms energy: -188.439889 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -315.602719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.602719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.602719 (E_RNA) where: Base-Base interactions energy: -150.916 where: short stacking energy: -78.381 Base-Backbone interact. energy: -2.139 local terms energy: -162.547894 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -282.535402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.535402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.535402 (E_RNA) where: Base-Base interactions energy: -131.605 where: short stacking energy: -71.070 Base-Backbone interact. energy: -1.470 local terms energy: -149.460445 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -9.325 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -216.647222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.647222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.647222 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -72.276 Base-Backbone interact. energy: 4.848 local terms energy: -137.267601 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -0.664 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -194.894821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.894821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.894821 (E_RNA) where: Base-Base interactions energy: -63.256 where: short stacking energy: -60.239 Base-Backbone interact. energy: 0.497 local terms energy: -132.135955 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -6.279 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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -181.522458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.522458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.522458 (E_RNA) where: Base-Base interactions energy: -58.519 where: short stacking energy: -50.870 Base-Backbone interact. energy: -0.445 local terms energy: -122.558479 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: 5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -687.118215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.118215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.118215 (E_RNA) where: Base-Base interactions energy: -451.944 where: short stacking energy: -225.995 Base-Backbone interact. energy: -0.301 local terms energy: -234.873719 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -615.242279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.242279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.242279 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -201.831 Base-Backbone interact. energy: -0.327 local terms energy: -235.478042 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -56.697 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -492.798661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.798661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798661 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.480 local terms energy: -205.584060 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -44.456 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -504.570253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570253 (E_RNA) where: Base-Base interactions energy: -283.633 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.056 local terms energy: -220.880980 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -445.243727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.243727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.243727 (E_RNA) where: Base-Base interactions energy: -252.357 where: short stacking energy: -144.122 Base-Backbone interact. energy: 0.164 local terms energy: -193.050511 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -312.904748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.904748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.904748 (E_RNA) where: Base-Base interactions energy: -149.866 where: short stacking energy: -95.073 Base-Backbone interact. energy: -0.470 local terms energy: -162.567854 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -14.335 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -272.619617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.619617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.619617 (E_RNA) where: Base-Base interactions energy: -115.191 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.384 local terms energy: -157.044031 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -9.829 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -207.874339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.874339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.874339 (E_RNA) where: Base-Base interactions energy: -76.190 where: short stacking energy: -61.882 Base-Backbone interact. energy: -0.195 local terms energy: -131.488539 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: 6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -191.162266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.162266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.162266 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.685 local terms energy: -134.691727 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: 1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -188.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.036547 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -40.025 Base-Backbone interact. energy: -0.588 local terms energy: -135.695852 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: 8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -696.397010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.397010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.397010 (E_RNA) where: Base-Base interactions energy: -454.349 where: short stacking energy: -195.491 Base-Backbone interact. energy: -0.715 local terms energy: -241.333768 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -31.306 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -630.117887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.117887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.117887 (E_RNA) where: Base-Base interactions energy: -407.632 where: short stacking energy: -189.372 Base-Backbone interact. energy: 0.506 local terms energy: -222.992386 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -55.086 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -490.119693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.119693 (E_RNA) where: Base-Base interactions energy: -283.429 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.624 local terms energy: -206.066223 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -484.928624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.928624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928624 (E_RNA) where: Base-Base interactions energy: -288.043 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.772 local terms energy: -196.113091 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -402.021418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.021418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.021418 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.455 local terms energy: -175.558469 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -325.979040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.979040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.979040 (E_RNA) where: Base-Base interactions energy: -161.785 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.150 local terms energy: -164.044172 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -16.406 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -274.940934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.940934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.940934 (E_RNA) where: Base-Base interactions energy: -115.265 where: short stacking energy: -79.710 Base-Backbone interact. energy: -0.457 local terms energy: -159.219201 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -209.484789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.484789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.484789 (E_RNA) where: Base-Base interactions energy: -63.632 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.708 local terms energy: -145.144585 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -197.091601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.091601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.091601 (E_RNA) where: Base-Base interactions energy: -72.157 where: short stacking energy: -70.483 Base-Backbone interact. energy: 1.866 local terms energy: -126.801293 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -4.763 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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -184.067441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.067441 (E_RNA) where: Base-Base interactions energy: -59.704 where: short stacking energy: -59.358 Base-Backbone interact. energy: 0.582 local terms energy: -124.945890 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -687.606364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.606364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.606364 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -207.979 Base-Backbone interact. energy: -0.845 local terms energy: -245.788772 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -610.765266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.765266 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -180.285 Base-Backbone interact. energy: -0.610 local terms energy: -222.254170 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -46.720 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: 332 Temperature: 1.000000 Total energy: -530.371335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.371335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.371335 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -169.870 Base-Backbone interact. energy: 1.091 local terms energy: -198.509100 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -38.969 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -452.155422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.155422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.155422 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -145.353 Base-Backbone interact. energy: 0.529 local terms energy: -177.836346 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -432.695083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.695083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.695083 (E_RNA) where: Base-Base interactions energy: -247.456 where: short stacking energy: -131.132 Base-Backbone interact. energy: 0.211 local terms energy: -185.449154 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -333.952997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.952997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.952997 (E_RNA) where: Base-Base interactions energy: -163.403 where: short stacking energy: -91.805 Base-Backbone interact. energy: -2.286 local terms energy: -168.263402 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -288.901355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.901355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.901355 (E_RNA) where: Base-Base interactions energy: -163.142 where: short stacking energy: -87.936 Base-Backbone interact. energy: 3.102 local terms energy: -128.861792 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -214.972950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.972950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.972950 (E_RNA) where: Base-Base interactions energy: -68.840 where: short stacking energy: -62.151 Base-Backbone interact. energy: -1.579 local terms energy: -144.553606 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -1.557 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -189.279952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.279952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.279952 (E_RNA) where: Base-Base interactions energy: -50.629 where: short stacking energy: -45.150 Base-Backbone interact. energy: -0.168 local terms energy: -138.483264 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -181.619256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.619256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.619256 (E_RNA) where: Base-Base interactions energy: -59.081 where: short stacking energy: -44.180 Base-Backbone interact. energy: -1.244 local terms energy: -121.294937 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: 7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -680.448446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.448446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.448446 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -213.907 Base-Backbone interact. energy: -0.848 local terms energy: -245.789935 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -606.690097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.690097 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -184.571 Base-Backbone interact. energy: -1.001 local terms energy: -226.690928 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -56.630 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: 333 Temperature: 1.000000 Total energy: -516.493183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.493183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493183 (E_RNA) where: Base-Base interactions energy: -304.920 where: short stacking energy: -144.823 Base-Backbone interact. energy: -2.041 local terms energy: -209.532658 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -449.799723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.799723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.799723 (E_RNA) where: Base-Base interactions energy: -253.861 where: short stacking energy: -134.157 Base-Backbone interact. energy: 2.333 local terms energy: -198.271736 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -427.377671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.377671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.377671 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -125.678 Base-Backbone interact. energy: 4.169 local terms energy: -198.433647 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -304.410377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.410377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.410377 (E_RNA) where: Base-Base interactions energy: -155.866 where: short stacking energy: -89.818 Base-Backbone interact. energy: 0.359 local terms energy: -148.903183 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -10.697 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -296.802755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.802755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.802755 (E_RNA) where: Base-Base interactions energy: -151.821 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.446 local terms energy: -144.535708 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -229.995428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.995428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.995428 (E_RNA) where: Base-Base interactions energy: -77.118 where: short stacking energy: -77.118 Base-Backbone interact. energy: 2.763 local terms energy: -155.640597 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -11.421 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -194.830803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.830803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.830803 (E_RNA) where: Base-Base interactions energy: -53.416 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.390 local terms energy: -141.024722 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -0.545 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -184.097952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.097952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.097952 (E_RNA) where: Base-Base interactions energy: -48.784 where: short stacking energy: -29.925 Base-Backbone interact. energy: -0.847 local terms energy: -134.467581 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: 6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -680.899957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.899957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.899957 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -217.949 Base-Backbone interact. energy: -1.414 local terms energy: -242.239012 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -73.449 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -624.276817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.276817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.276817 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -191.044 Base-Backbone interact. energy: -0.378 local terms energy: -240.523912 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -56.488 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -505.680379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.680379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.680379 (E_RNA) where: Base-Base interactions energy: -288.043 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.044 local terms energy: -217.593226 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -449.362856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.362856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.362856 (E_RNA) where: Base-Base interactions energy: -247.283 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.319 local terms energy: -201.760924 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -457.042316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.042316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.042316 (E_RNA) where: Base-Base interactions energy: -273.444 where: short stacking energy: -155.045 Base-Backbone interact. energy: 1.219 local terms energy: -184.817748 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -38.300 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -295.016630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.016630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.016630 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.550 local terms energy: -157.896442 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -324.456520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.456520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.456520 (E_RNA) where: Base-Base interactions energy: -164.061 where: short stacking energy: -96.556 Base-Backbone interact. energy: 0.533 local terms energy: -160.927973 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -17.696 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -219.689946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.689946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.689946 (E_RNA) where: Base-Base interactions energy: -78.568 where: short stacking energy: -63.804 Base-Backbone interact. energy: 3.154 local terms energy: -144.276054 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -205.647783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.647783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.647783 (E_RNA) where: Base-Base interactions energy: -73.809 where: short stacking energy: -72.972 Base-Backbone interact. energy: 0.094 local terms energy: -131.932239 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -177.158192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.158192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.158192 (E_RNA) where: Base-Base interactions energy: -55.225 where: short stacking energy: -53.370 Base-Backbone interact. energy: -1.357 local terms energy: -120.575856 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -663.984321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.984321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.984321 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -206.482 Base-Backbone interact. energy: 0.020 local terms energy: -242.052507 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -71.896 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: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -622.160669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.160669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.160669 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -191.447 Base-Backbone interact. energy: -0.796 local terms energy: -241.121464 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -532.231362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.231362 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.256 local terms energy: -215.260729 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -53.400 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: 335 Temperature: 1.050000 Total energy: -507.066154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.066154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.066154 (E_RNA) where: Base-Base interactions energy: -289.807 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.213 local terms energy: -217.046209 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -22.569 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -432.058455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.058455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058455 (E_RNA) where: Base-Base interactions energy: -247.732 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.340 local terms energy: -183.986120 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -298.464881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.464881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.464881 (E_RNA) where: Base-Base interactions energy: -145.307 where: short stacking energy: -99.879 Base-Backbone interact. energy: -0.377 local terms energy: -152.780237 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -329.790408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.790408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.790408 (E_RNA) where: Base-Base interactions energy: -178.367 where: short stacking energy: -111.331 Base-Backbone interact. energy: -0.200 local terms energy: -151.223486 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -16.694 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -206.075402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.075402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.075402 (E_RNA) where: Base-Base interactions energy: -63.622 where: short stacking energy: -54.585 Base-Backbone interact. energy: -0.347 local terms energy: -142.106567 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: 6.817 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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -213.215365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.215365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.215365 (E_RNA) where: Base-Base interactions energy: -74.989 where: short stacking energy: -70.885 Base-Backbone interact. energy: -1.111 local terms energy: -137.115906 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -6.412 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -187.083334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.083334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.083334 (E_RNA) where: Base-Base interactions energy: -49.671 where: short stacking energy: -43.497 Base-Backbone interact. energy: 1.059 local terms energy: -138.471321 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -0.400 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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -643.179502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.179502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.179502 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -217.247 Base-Backbone interact. energy: -1.129 local terms energy: -235.250355 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -643.480284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.480284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.480284 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -193.512 Base-Backbone interact. energy: -0.433 local terms energy: -224.614293 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -496.073353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.073353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.073353 (E_RNA) where: Base-Base interactions energy: -292.235 where: short stacking energy: -155.775 Base-Backbone interact. energy: 0.225 local terms energy: -204.062726 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -519.464916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.464916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.464916 (E_RNA) where: Base-Base interactions energy: -324.073 where: short stacking energy: -163.362 Base-Backbone interact. energy: -1.086 local terms energy: -194.306208 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -401.004634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.004634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.004634 (E_RNA) where: Base-Base interactions energy: -211.929 where: short stacking energy: -117.151 Base-Backbone interact. energy: 0.137 local terms energy: -189.211968 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -35.300 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -326.629517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.629517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.629517 (E_RNA) where: Base-Base interactions energy: -164.962 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.220 local terms energy: -161.447573 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -23.986 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -313.226657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.226657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226657 (E_RNA) where: Base-Base interactions energy: -160.195 where: short stacking energy: -99.629 Base-Backbone interact. energy: -1.762 local terms energy: -151.269791 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -222.983131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.983131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.983131 (E_RNA) where: Base-Base interactions energy: -84.761 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.191 local terms energy: -138.030844 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -25.019 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -214.976811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.976811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.976811 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -68.814 Base-Backbone interact. energy: 2.376 local terms energy: -139.559625 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -192.918926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.918926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.918926 (E_RNA) where: Base-Base interactions energy: -58.636 where: short stacking energy: -56.026 Base-Backbone interact. energy: -0.410 local terms energy: -133.872580 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -648.853028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.853028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.853028 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -207.089 Base-Backbone interact. energy: -1.291 local terms energy: -238.875583 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -664.978660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.978660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.978660 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -209.859 Base-Backbone interact. energy: -0.814 local terms energy: -242.199961 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -505.593084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.593084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.593084 (E_RNA) where: Base-Base interactions energy: -305.573 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.037 local terms energy: -199.983050 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -490.578685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.578685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.578685 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -148.885 Base-Backbone interact. energy: 0.256 local terms energy: -206.737688 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -410.960439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.960439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.960439 (E_RNA) where: Base-Base interactions energy: -224.266 where: short stacking energy: -115.293 Base-Backbone interact. energy: 0.257 local terms energy: -186.951719 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -326.354533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.354533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.354533 (E_RNA) where: Base-Base interactions energy: -170.741 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.094 local terms energy: -155.519647 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -279.321174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.321174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.321174 (E_RNA) where: Base-Base interactions energy: -124.507 where: short stacking energy: -61.545 Base-Backbone interact. energy: -1.272 local terms energy: -153.541762 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -229.635845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.635845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.635845 (E_RNA) where: Base-Base interactions energy: -88.812 where: short stacking energy: -58.165 Base-Backbone interact. energy: 1.632 local terms energy: -142.456072 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -186.841366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.841366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.841366 (E_RNA) where: Base-Base interactions energy: -49.305 where: short stacking energy: -42.651 Base-Backbone interact. energy: -0.843 local terms energy: -136.693662 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -182.682764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.682764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.682764 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -50.251 Base-Backbone interact. energy: -1.391 local terms energy: -125.728853 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -16.332 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -678.180083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.180083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.180083 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -209.524 Base-Backbone interact. energy: -0.384 local terms energy: -249.897434 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -612.901829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.901829 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -178.377 Base-Backbone interact. energy: -0.632 local terms energy: -221.983930 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -57.885 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: 338 Temperature: 1.000000 Total energy: -531.993542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.993542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.993542 (E_RNA) where: Base-Base interactions energy: -319.772 where: short stacking energy: -172.217 Base-Backbone interact. energy: 0.851 local terms energy: -213.073181 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -30.506 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: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -499.963546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.963546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963546 (E_RNA) where: Base-Base interactions energy: -301.176 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.417 local terms energy: -198.370401 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -31.196 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -403.366582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.366582 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -119.683 Base-Backbone interact. energy: 0.349 local terms energy: -167.745989 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -19.536 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -322.127723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.127723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.127723 (E_RNA) where: Base-Base interactions energy: -149.256 where: short stacking energy: -98.372 Base-Backbone interact. energy: -0.377 local terms energy: -172.494983 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -24.358 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -270.013710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.013710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.013710 (E_RNA) where: Base-Base interactions energy: -97.794 where: short stacking energy: -85.710 Base-Backbone interact. energy: 0.760 local terms energy: -172.980283 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -265.226961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.226961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.226961 (E_RNA) where: Base-Base interactions energy: -124.015 where: short stacking energy: -79.330 Base-Backbone interact. energy: 0.250 local terms energy: -141.461227 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: 2.747 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: 338 Temperature: 1.300000 Total energy: -196.959832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.959832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.959832 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -59.594 Base-Backbone interact. energy: -0.669 local terms energy: -136.697705 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -208.214976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.214976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.214976 (E_RNA) where: Base-Base interactions energy: -76.923 where: short stacking energy: -50.643 Base-Backbone interact. energy: -0.546 local terms energy: -130.745960 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: 7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -685.020795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.020795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.020795 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -213.682 Base-Backbone interact. energy: -1.010 local terms energy: -251.146918 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -551.866704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.866704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.866704 (E_RNA) where: Base-Base interactions energy: -329.870 where: short stacking energy: -174.006 Base-Backbone interact. energy: 0.052 local terms energy: -222.048649 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -50.446 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -586.662262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662262 (E_RNA) where: Base-Base interactions energy: -377.641 where: short stacking energy: -190.510 Base-Backbone interact. energy: -1.132 local terms energy: -207.889275 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -504.510462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.510462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.510462 (E_RNA) where: Base-Base interactions energy: -307.573 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.049 local terms energy: -196.888193 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -395.206660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.206660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.206660 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -112.302 Base-Backbone interact. energy: 1.431 local terms energy: -162.865222 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -327.924387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.924387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.924387 (E_RNA) where: Base-Base interactions energy: -173.096 where: short stacking energy: -120.001 Base-Backbone interact. energy: 5.844 local terms energy: -160.672781 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -239.456770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.456770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.456770 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.332 local terms energy: -157.773582 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -9.450 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -206.899001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.899001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.899001 (E_RNA) where: Base-Base interactions energy: -63.977 where: short stacking energy: -50.159 Base-Backbone interact. energy: 0.686 local terms energy: -143.607332 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: 3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -233.285291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.285291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.285291 (E_RNA) where: Base-Base interactions energy: -105.690 where: short stacking energy: -73.923 Base-Backbone interact. energy: 0.466 local terms energy: -128.060965 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.132 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -184.799275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.799275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.799275 (E_RNA) where: Base-Base interactions energy: -56.562 where: short stacking energy: -51.410 Base-Backbone interact. energy: -0.461 local terms energy: -127.775389 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -683.920219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.920219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.920219 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -213.784 Base-Backbone interact. energy: 0.616 local terms energy: -249.390935 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -72.541 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -524.472160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.472160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.472160 (E_RNA) where: Base-Base interactions energy: -322.730 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.511 local terms energy: -201.231364 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -582.331651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331651 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.297 local terms energy: -220.862174 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -518.170318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.170318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.170318 (E_RNA) where: Base-Base interactions energy: -321.654 where: short stacking energy: -160.288 Base-Backbone interact. energy: 0.090 local terms energy: -196.606424 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -446.725561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.725561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.725561 (E_RNA) where: Base-Base interactions energy: -236.626 where: short stacking energy: -125.926 Base-Backbone interact. energy: -0.949 local terms energy: -209.150798 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -33.414 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -362.467248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.467248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.467248 (E_RNA) where: Base-Base interactions energy: -183.647 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.552 local terms energy: -178.268379 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -229.118966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.118966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.118966 (E_RNA) where: Base-Base interactions energy: -62.138 where: short stacking energy: -55.921 Base-Backbone interact. energy: -0.897 local terms energy: -166.084455 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -26.308 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -207.999735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.999735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.999735 (E_RNA) where: Base-Base interactions energy: -61.033 where: short stacking energy: -61.655 Base-Backbone interact. energy: 0.935 local terms energy: -147.901893 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -211.959777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.959777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.959777 (E_RNA) where: Base-Base interactions energy: -61.114 where: short stacking energy: -55.041 Base-Backbone interact. energy: -0.528 local terms energy: -150.318154 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: 4.926 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: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -182.914349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.914349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.914349 (E_RNA) where: Base-Base interactions energy: -45.820 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.575 local terms energy: -136.518567 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -679.361032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.361032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.361032 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -222.402 Base-Backbone interact. energy: 0.077 local terms energy: -235.351154 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -67.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -544.057372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.057372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.057372 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.990 local terms energy: -220.787463 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -563.708683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708683 (E_RNA) where: Base-Base interactions energy: -344.314 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.922 local terms energy: -218.473048 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -474.931891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.931891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.931891 (E_RNA) where: Base-Base interactions energy: -268.658 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.290 local terms energy: -205.984215 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -474.965844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.965844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.965844 (E_RNA) where: Base-Base interactions energy: -291.325 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.459 local terms energy: -183.181367 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -317.524219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.524219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.524219 (E_RNA) where: Base-Base interactions energy: -155.923 where: short stacking energy: -93.506 Base-Backbone interact. energy: -1.665 local terms energy: -159.935924 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -9.820 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -213.881206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.881206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.881206 (E_RNA) where: Base-Base interactions energy: -74.845 where: short stacking energy: -74.269 Base-Backbone interact. energy: -0.512 local terms energy: -138.524263 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -208.452025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.452025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.452025 (E_RNA) where: Base-Base interactions energy: -58.642 where: short stacking energy: -58.642 Base-Backbone interact. energy: -1.455 local terms energy: -148.355295 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -198.208101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.208101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.208101 (E_RNA) where: Base-Base interactions energy: -67.631 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.024 local terms energy: -130.553084 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -171.217865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.217865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.217865 (E_RNA) where: Base-Base interactions energy: -41.803 where: short stacking energy: -36.906 Base-Backbone interact. energy: -0.081 local terms energy: -129.333520 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: 2.972 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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -688.775918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.775918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.775918 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -217.302 Base-Backbone interact. energy: -0.176 local terms energy: -253.618017 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -75.477 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -553.531992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531992 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -177.078 Base-Backbone interact. energy: -0.263 local terms energy: -222.499186 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -566.665166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665166 (E_RNA) where: Base-Base interactions energy: -340.436 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.134 local terms energy: -226.094820 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -469.798264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.798264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.798264 (E_RNA) where: Base-Base interactions energy: -272.837 where: short stacking energy: -133.184 Base-Backbone interact. energy: -0.742 local terms energy: -196.219074 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -461.510358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.510358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510358 (E_RNA) where: Base-Base interactions energy: -280.869 where: short stacking energy: -132.575 Base-Backbone interact. energy: -2.030 local terms energy: -178.610857 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -37.030 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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -289.170387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.170387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.170387 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -85.929 Base-Backbone interact. energy: 1.462 local terms energy: -153.900050 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -230.767048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.767048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.767048 (E_RNA) where: Base-Base interactions energy: -82.880 where: short stacking energy: -81.079 Base-Backbone interact. energy: 0.156 local terms energy: -148.042839 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -214.258327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.258327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.258327 (E_RNA) where: Base-Base interactions energy: -74.321 where: short stacking energy: -66.946 Base-Backbone interact. energy: -0.539 local terms energy: -139.398790 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -207.627225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.627225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.627225 (E_RNA) where: Base-Base interactions energy: -71.919 where: short stacking energy: -49.954 Base-Backbone interact. energy: -0.679 local terms energy: -135.028721 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -25.925 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -187.621557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.621557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.621557 (E_RNA) where: Base-Base interactions energy: -62.140 where: short stacking energy: -54.084 Base-Backbone interact. energy: 1.856 local terms energy: -127.338331 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: 4.153 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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -688.432828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.432828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.432828 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -211.929 Base-Backbone interact. energy: -0.036 local terms energy: -244.678414 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -72.342 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -567.643769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.643769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643769 (E_RNA) where: Base-Base interactions energy: -349.613 where: short stacking energy: -167.160 Base-Backbone interact. energy: -2.654 local terms energy: -215.376215 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -49.186 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -524.948384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.948384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948384 (E_RNA) where: Base-Base interactions energy: -307.248 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.189 local terms energy: -217.511700 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -447.048158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.048158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.048158 (E_RNA) where: Base-Base interactions energy: -247.666 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.117 local terms energy: -199.265118 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -31.045 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -463.309393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.309393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.309393 (E_RNA) where: Base-Base interactions energy: -277.110 where: short stacking energy: -141.938 Base-Backbone interact. energy: -1.226 local terms energy: -184.973376 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -290.545227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.545227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.545227 (E_RNA) where: Base-Base interactions energy: -136.768 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.542 local terms energy: -153.235091 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -212.101724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.101724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.101724 (E_RNA) where: Base-Base interactions energy: -63.225 where: short stacking energy: -49.729 Base-Backbone interact. energy: -0.984 local terms energy: -147.892569 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: 2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -207.323054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.323054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.323054 (E_RNA) where: Base-Base interactions energy: -70.899 where: short stacking energy: -64.208 Base-Backbone interact. energy: 0.295 local terms energy: -136.719428 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -197.988820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.988820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.988820 (E_RNA) where: Base-Base interactions energy: -58.287 where: short stacking energy: -49.459 Base-Backbone interact. energy: -0.696 local terms energy: -139.005750 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -184.078186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.078186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.078186 (E_RNA) where: Base-Base interactions energy: -41.788 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.365 local terms energy: -141.925931 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: 8.600 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -679.641425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.641425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.641425 (E_RNA) where: Base-Base interactions energy: -443.192 where: short stacking energy: -222.306 Base-Backbone interact. energy: 0.951 local terms energy: -237.400972 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -583.283680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.283680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283680 (E_RNA) where: Base-Base interactions energy: -360.595 where: short stacking energy: -195.494 Base-Backbone interact. energy: -1.749 local terms energy: -220.939426 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -541.623605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623605 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -181.700 Base-Backbone interact. energy: 0.139 local terms energy: -207.377354 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -456.200643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.200643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.200643 (E_RNA) where: Base-Base interactions energy: -274.343 where: short stacking energy: -143.570 Base-Backbone interact. energy: 0.953 local terms energy: -182.811282 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -33.685 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -456.111095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.111095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.111095 (E_RNA) where: Base-Base interactions energy: -256.428 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.024 local terms energy: -199.659753 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -23.797 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -300.648228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.648228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.648228 (E_RNA) where: Base-Base interactions energy: -146.818 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.368 local terms energy: -153.462159 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -233.055782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.055782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.055782 (E_RNA) where: Base-Base interactions energy: -76.334 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.897 local terms energy: -155.824793 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: 0.337 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: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -202.221359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.221359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.221359 (E_RNA) where: Base-Base interactions energy: -59.590 where: short stacking energy: -59.524 Base-Backbone interact. energy: -0.890 local terms energy: -141.741886 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: 3.106 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -184.400533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.400533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.400533 (E_RNA) where: Base-Base interactions energy: -69.283 where: short stacking energy: -53.724 Base-Backbone interact. energy: -1.106 local terms energy: -114.011911 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: 0.123 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -193.618846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.618846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.618846 (E_RNA) where: Base-Base interactions energy: -65.697 where: short stacking energy: -65.839 Base-Backbone interact. energy: -0.648 local terms energy: -127.274123 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -672.451505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.451505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.451505 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -202.815 Base-Backbone interact. energy: -0.485 local terms energy: -244.633482 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -587.313963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.313963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313963 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -184.244 Base-Backbone interact. energy: 0.708 local terms energy: -228.495485 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -32.131 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: 345 Temperature: 1.000000 Total energy: -530.459783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459783 (E_RNA) where: Base-Base interactions energy: -327.005 where: short stacking energy: -175.575 Base-Backbone interact. energy: -1.600 local terms energy: -201.855342 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -46.641 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -462.099265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.099265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.099265 (E_RNA) where: Base-Base interactions energy: -274.508 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.724 local terms energy: -186.867648 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -444.137890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.137890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.137890 (E_RNA) where: Base-Base interactions energy: -258.215 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.480 local terms energy: -185.443324 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -322.961672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.961672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.961672 (E_RNA) where: Base-Base interactions energy: -145.090 where: short stacking energy: -95.236 Base-Backbone interact. energy: 1.105 local terms energy: -178.976067 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -214.676054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.676054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.676054 (E_RNA) where: Base-Base interactions energy: -74.006 where: short stacking energy: -55.898 Base-Backbone interact. energy: 1.081 local terms energy: -141.750864 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: 3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -203.421965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.421965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.421965 (E_RNA) where: Base-Base interactions energy: -60.209 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.417 local terms energy: -142.796488 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: 2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -221.220723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.220723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.220723 (E_RNA) where: Base-Base interactions energy: -77.643 where: short stacking energy: -58.915 Base-Backbone interact. energy: 0.201 local terms energy: -143.779641 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -180.099231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.099231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.099231 (E_RNA) where: Base-Base interactions energy: -63.518 where: short stacking energy: -44.585 Base-Backbone interact. energy: 0.366 local terms energy: -116.946560 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: 9.977 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -683.441971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.441971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.441971 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -215.728 Base-Backbone interact. energy: -0.756 local terms energy: -256.269667 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -70.583 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -589.718399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.718399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718399 (E_RNA) where: Base-Base interactions energy: -358.036 where: short stacking energy: -179.708 Base-Backbone interact. energy: -0.724 local terms energy: -230.958566 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -530.626062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.626062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626062 (E_RNA) where: Base-Base interactions energy: -314.805 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.775 local terms energy: -215.046899 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -468.785407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.785407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.785407 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -134.425 Base-Backbone interact. energy: 0.000 local terms energy: -193.827241 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -414.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.049590 (E_RNA) where: Base-Base interactions energy: -234.389 where: short stacking energy: -132.825 Base-Backbone interact. energy: 0.195 local terms energy: -179.855810 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -25.992 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -298.456099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.456099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.456099 (E_RNA) where: Base-Base interactions energy: -135.488 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.599 local terms energy: -162.368882 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -239.337202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.337202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.337202 (E_RNA) where: Base-Base interactions energy: -91.504 where: short stacking energy: -62.868 Base-Backbone interact. energy: 1.048 local terms energy: -148.880897 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -212.580264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.580264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.580264 (E_RNA) where: Base-Base interactions energy: -71.873 where: short stacking energy: -60.440 Base-Backbone interact. energy: -1.485 local terms energy: -139.222068 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -206.964164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.964164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.964164 (E_RNA) where: Base-Base interactions energy: -57.790 where: short stacking energy: -57.790 Base-Backbone interact. energy: -0.475 local terms energy: -148.699321 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -181.221208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.221208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.221208 (E_RNA) where: Base-Base interactions energy: -49.939 where: short stacking energy: -46.727 Base-Backbone interact. energy: 0.514 local terms energy: -131.795889 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: 7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -668.723918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.723918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.723918 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -199.482 Base-Backbone interact. energy: 0.386 local terms energy: -243.475234 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -63.645 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -548.331895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331895 (E_RNA) where: Base-Base interactions energy: -342.064 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.720 local terms energy: -205.547518 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -45.027 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -564.874578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.874578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.874578 (E_RNA) where: Base-Base interactions energy: -345.281 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.790 local terms energy: -218.803707 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -481.860631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.860631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.860631 (E_RNA) where: Base-Base interactions energy: -295.353 where: short stacking energy: -150.700 Base-Backbone interact. energy: 1.832 local terms energy: -188.340415 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -44.558 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -423.369409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.369409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.369409 (E_RNA) where: Base-Base interactions energy: -230.453 where: short stacking energy: -130.268 Base-Backbone interact. energy: 0.034 local terms energy: -192.950363 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -311.443193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.443193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.443193 (E_RNA) where: Base-Base interactions energy: -146.897 where: short stacking energy: -101.252 Base-Backbone interact. energy: -0.524 local terms energy: -164.021795 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -269.341913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.341913 (E_RNA) where: Base-Base interactions energy: -109.623 where: short stacking energy: -68.690 Base-Backbone interact. energy: 1.250 local terms energy: -160.969072 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -213.548880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.548880 (E_RNA) where: Base-Base interactions energy: -76.658 where: short stacking energy: -69.299 Base-Backbone interact. energy: 1.103 local terms energy: -137.993523 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -201.205730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.205730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.205730 (E_RNA) where: Base-Base interactions energy: -51.701 where: short stacking energy: -41.053 Base-Backbone interact. energy: -2.133 local terms energy: -147.371030 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: 9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -185.175440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.175440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.175440 (E_RNA) where: Base-Base interactions energy: -44.115 where: short stacking energy: -42.343 Base-Backbone interact. energy: 0.958 local terms energy: -142.018519 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: 1.899 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -671.386184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.386184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.386184 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -194.443 Base-Backbone interact. energy: -0.964 local terms energy: -243.987321 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -544.326440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.326440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326440 (E_RNA) where: Base-Base interactions energy: -329.306 where: short stacking energy: -167.286 Base-Backbone interact. energy: 0.990 local terms energy: -216.009891 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -506.221557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.221557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.221557 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.554 local terms energy: -221.153921 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -526.727194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727194 (E_RNA) where: Base-Base interactions energy: -315.946 where: short stacking energy: -159.590 Base-Backbone interact. energy: 0.762 local terms energy: -211.543635 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -453.659077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.659077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.659077 (E_RNA) where: Base-Base interactions energy: -266.549 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.860 local terms energy: -186.249723 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -312.680282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.680282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.680282 (E_RNA) where: Base-Base interactions energy: -160.643 where: short stacking energy: -80.044 Base-Backbone interact. energy: -1.744 local terms energy: -150.293198 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -15.063 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -236.158745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.158745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.158745 (E_RNA) where: Base-Base interactions energy: -86.423 where: short stacking energy: -82.722 Base-Backbone interact. energy: -0.353 local terms energy: -149.382972 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -10.880 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -212.610343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.610343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.610343 (E_RNA) where: Base-Base interactions energy: -54.564 where: short stacking energy: -45.149 Base-Backbone interact. energy: -0.386 local terms energy: -157.661032 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -186.697856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.697856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.697856 (E_RNA) where: Base-Base interactions energy: -59.306 where: short stacking energy: -53.583 Base-Backbone interact. energy: -0.570 local terms energy: -126.821732 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -2.641 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -180.030962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.030962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.030962 (E_RNA) where: Base-Base interactions energy: -68.566 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.539 local terms energy: -110.925867 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: 10.610 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: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -683.438085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.438085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.438085 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -204.408 Base-Backbone interact. energy: 0.219 local terms energy: -246.473496 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -65.995 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -556.209251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.209251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.209251 (E_RNA) where: Base-Base interactions energy: -337.314 where: short stacking energy: -177.028 Base-Backbone interact. energy: 0.353 local terms energy: -219.248935 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.876 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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -509.824733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.824733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.824733 (E_RNA) where: Base-Base interactions energy: -292.787 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.678 local terms energy: -216.359969 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.781 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -465.655970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.655970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.655970 (E_RNA) where: Base-Base interactions energy: -277.332 where: short stacking energy: -156.006 Base-Backbone interact. energy: 2.859 local terms energy: -191.183277 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -490.551363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.551363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.551363 (E_RNA) where: Base-Base interactions energy: -299.422 where: short stacking energy: -135.332 Base-Backbone interact. energy: 1.377 local terms energy: -192.506156 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -38.754 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: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -310.655029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.655029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.655029 (E_RNA) where: Base-Base interactions energy: -142.531 where: short stacking energy: -82.664 Base-Backbone interact. energy: 1.212 local terms energy: -169.335418 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -233.780497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.780497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.780497 (E_RNA) where: Base-Base interactions energy: -85.987 where: short stacking energy: -57.812 Base-Backbone interact. energy: -1.598 local terms energy: -146.196027 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -1.984 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -199.256805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.256805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.256805 (E_RNA) where: Base-Base interactions energy: -55.287 where: short stacking energy: -47.304 Base-Backbone interact. energy: 0.054 local terms energy: -144.024251 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -4.109 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -187.170904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.170904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.170904 (E_RNA) where: Base-Base interactions energy: -71.253 where: short stacking energy: -52.034 Base-Backbone interact. energy: -0.424 local terms energy: -115.493978 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -183.730903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.730903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.730903 (E_RNA) where: Base-Base interactions energy: -63.850 where: short stacking energy: -44.372 Base-Backbone interact. energy: -0.172 local terms energy: -119.708400 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: 4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -680.605304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.605304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.605304 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -205.321 Base-Backbone interact. energy: -1.242 local terms energy: -234.494279 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -555.042179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.042179 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -163.652 Base-Backbone interact. energy: -1.257 local terms energy: -224.802742 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -35.176 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: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -531.479294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.479294 (E_RNA) where: Base-Base interactions energy: -312.426 where: short stacking energy: -176.669 Base-Backbone interact. energy: -0.838 local terms energy: -218.216074 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -55.777 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: 350 Temperature: 1.050000 Total energy: -468.360645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.360645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360645 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -150.915 Base-Backbone interact. energy: 1.152 local terms energy: -202.802738 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -510.799808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.799808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.799808 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.487 local terms energy: -186.766345 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -36.989 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -352.335697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.335697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.335697 (E_RNA) where: Base-Base interactions energy: -179.190 where: short stacking energy: -110.304 Base-Backbone interact. energy: 0.377 local terms energy: -173.522459 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -228.413543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.413543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.413543 (E_RNA) where: Base-Base interactions energy: -92.039 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.699 local terms energy: -135.676328 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -217.940534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.940534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.940534 (E_RNA) where: Base-Base interactions energy: -78.352 where: short stacking energy: -60.791 Base-Backbone interact. energy: -1.574 local terms energy: -138.014956 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -7.929 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -191.860353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.860353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.860353 (E_RNA) where: Base-Base interactions energy: -49.789 where: short stacking energy: -46.436 Base-Backbone interact. energy: -2.495 local terms energy: -139.576666 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -196.290629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.290629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.290629 (E_RNA) where: Base-Base interactions energy: -52.956 where: short stacking energy: -48.317 Base-Backbone interact. energy: -1.787 local terms energy: -141.548517 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -9.150 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -667.385013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.385013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.385013 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -201.147 Base-Backbone interact. energy: -1.451 local terms energy: -241.699884 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -60.221 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -552.508344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.508344 (E_RNA) where: Base-Base interactions energy: -332.180 where: short stacking energy: -185.038 Base-Backbone interact. energy: 0.586 local terms energy: -220.915155 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -25.877 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: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -569.159135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159135 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -180.515 Base-Backbone interact. energy: -0.259 local terms energy: -229.894055 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -51.179 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -504.051632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.051632 (E_RNA) where: Base-Base interactions energy: -315.463 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.831 local terms energy: -187.757378 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -452.462559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.462559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.462559 (E_RNA) where: Base-Base interactions energy: -266.922 where: short stacking energy: -139.586 Base-Backbone interact. energy: 1.509 local terms energy: -187.049345 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -325.672515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.672515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.672515 (E_RNA) where: Base-Base interactions energy: -160.725 where: short stacking energy: -100.635 Base-Backbone interact. energy: 3.968 local terms energy: -168.916001 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -312.605669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.605669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.605669 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -94.026 Base-Backbone interact. energy: 0.252 local terms energy: -156.538931 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -33.177 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -210.828565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.828565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.828565 (E_RNA) where: Base-Base interactions energy: -63.800 where: short stacking energy: -56.212 Base-Backbone interact. energy: -1.433 local terms energy: -145.595934 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -194.219064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.219064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.219064 (E_RNA) where: Base-Base interactions energy: -57.536 where: short stacking energy: -50.703 Base-Backbone interact. energy: -0.519 local terms energy: -136.164389 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -181.554121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.554121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.554121 (E_RNA) where: Base-Base interactions energy: -47.116 where: short stacking energy: -34.646 Base-Backbone interact. energy: 0.600 local terms energy: -135.037921 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: 2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -654.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.046070 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -177.066 Base-Backbone interact. energy: -0.646 local terms energy: -232.399849 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -29.938 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -559.876617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876617 (E_RNA) where: Base-Base interactions energy: -331.357 where: short stacking energy: -171.647 Base-Backbone interact. energy: 1.789 local terms energy: -230.308540 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -55.928 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -573.767856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767856 (E_RNA) where: Base-Base interactions energy: -355.319 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.315 local terms energy: -218.134503 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -52.423 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -493.723518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.723518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.723518 (E_RNA) where: Base-Base interactions energy: -310.455 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.119 local terms energy: -183.387908 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -444.173951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.173951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.173951 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.358 local terms energy: -188.094425 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -286.273000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.273000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.273000 (E_RNA) where: Base-Base interactions energy: -137.451 where: short stacking energy: -83.423 Base-Backbone interact. energy: 0.345 local terms energy: -149.167772 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -27.241 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: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -227.961910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.961910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.961910 (E_RNA) where: Base-Base interactions energy: -84.035 where: short stacking energy: -64.675 Base-Backbone interact. energy: 0.042 local terms energy: -143.968516 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -275.221702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.221702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.221702 (E_RNA) where: Base-Base interactions energy: -133.706 where: short stacking energy: -84.997 Base-Backbone interact. energy: 0.366 local terms energy: -141.881933 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -187.308321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.308321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.308321 (E_RNA) where: Base-Base interactions energy: -56.730 where: short stacking energy: -49.817 Base-Backbone interact. energy: 0.730 local terms energy: -131.308105 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: 4.802 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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -193.109160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.109160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.109160 (E_RNA) where: Base-Base interactions energy: -59.852 where: short stacking energy: -50.969 Base-Backbone interact. energy: -0.726 local terms energy: -132.530690 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -668.162841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.162841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.162841 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -212.130 Base-Backbone interact. energy: -0.216 local terms energy: -248.891279 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -558.096651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096651 (E_RNA) where: Base-Base interactions energy: -344.667 where: short stacking energy: -188.591 Base-Backbone interact. energy: -2.354 local terms energy: -211.075780 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -58.536 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -581.990912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990912 (E_RNA) where: Base-Base interactions energy: -351.072 where: short stacking energy: -190.274 Base-Backbone interact. energy: -0.257 local terms energy: -230.662672 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -471.254952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.254952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.254952 (E_RNA) where: Base-Base interactions energy: -288.495 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.556 local terms energy: -182.204412 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -467.434224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.434224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.434224 (E_RNA) where: Base-Base interactions energy: -283.340 where: short stacking energy: -156.936 Base-Backbone interact. energy: 4.057 local terms energy: -188.152093 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -337.346839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.346839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.346839 (E_RNA) where: Base-Base interactions energy: -169.617 where: short stacking energy: -104.369 Base-Backbone interact. energy: -0.490 local terms energy: -167.239429 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -12.302 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -269.835644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.835644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835644 (E_RNA) where: Base-Base interactions energy: -104.780 where: short stacking energy: -78.876 Base-Backbone interact. energy: -1.045 local terms energy: -164.010221 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -290.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.335846 (E_RNA) where: Base-Base interactions energy: -156.454 where: short stacking energy: -86.614 Base-Backbone interact. energy: 0.761 local terms energy: -134.642730 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -195.213331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.213331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.213331 (E_RNA) where: Base-Base interactions energy: -51.739 where: short stacking energy: -48.457 Base-Backbone interact. energy: -0.658 local terms energy: -142.815956 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -174.306415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.306415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.306415 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.866 local terms energy: -120.111885 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: 7.405 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -676.003670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.003670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.003670 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -216.039 Base-Backbone interact. energy: 1.877 local terms energy: -246.748064 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -564.206673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206673 (E_RNA) where: Base-Base interactions energy: -340.362 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.661 local terms energy: -223.183082 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -600.332500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332500 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -197.641 Base-Backbone interact. energy: 0.113 local terms energy: -234.513469 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -37.738 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -475.206709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.206709 (E_RNA) where: Base-Base interactions energy: -269.225 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.076 local terms energy: -205.905077 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -422.829207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.829207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.829207 (E_RNA) where: Base-Base interactions energy: -254.941 where: short stacking energy: -135.100 Base-Backbone interact. energy: -0.208 local terms energy: -167.679664 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -307.188900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.188900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.188900 (E_RNA) where: Base-Base interactions energy: -147.954 where: short stacking energy: -88.789 Base-Backbone interact. energy: -0.943 local terms energy: -158.292205 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -10.971 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: 354 Temperature: 1.200000 Total energy: -289.992530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992530 (E_RNA) where: Base-Base interactions energy: -150.603 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.282 local terms energy: -139.107601 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -250.192537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.192537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.192537 (E_RNA) where: Base-Base interactions energy: -113.300 where: short stacking energy: -75.891 Base-Backbone interact. energy: -0.389 local terms energy: -136.503582 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -0.716 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -192.420605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.420605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.420605 (E_RNA) where: Base-Base interactions energy: -65.693 where: short stacking energy: -67.246 Base-Backbone interact. energy: 1.794 local terms energy: -128.521589 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -190.943534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.943534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.943534 (E_RNA) where: Base-Base interactions energy: -65.229 where: short stacking energy: -60.979 Base-Backbone interact. energy: 0.703 local terms energy: -126.417202 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: 1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -677.809402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.809402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.809402 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -211.983 Base-Backbone interact. energy: -0.962 local terms energy: -250.462741 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -628.023563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.023563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.023563 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -200.466 Base-Backbone interact. energy: -0.128 local terms energy: -235.643958 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -30.010 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: 355 Temperature: 1.000000 Total energy: -539.091593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.091593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091593 (E_RNA) where: Base-Base interactions energy: -342.949 where: short stacking energy: -185.149 Base-Backbone interact. energy: -0.556 local terms energy: -195.586612 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -456.330485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.330485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.330485 (E_RNA) where: Base-Base interactions energy: -258.796 where: short stacking energy: -131.634 Base-Backbone interact. energy: -1.521 local terms energy: -196.013800 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -37.120 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -415.663531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.663531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.663531 (E_RNA) where: Base-Base interactions energy: -245.180 where: short stacking energy: -111.620 Base-Backbone interact. energy: -2.197 local terms energy: -168.286388 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -368.388553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.388553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.388553 (E_RNA) where: Base-Base interactions energy: -213.684 where: short stacking energy: -114.694 Base-Backbone interact. energy: -1.172 local terms energy: -153.532794 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -297.049063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.049063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049063 (E_RNA) where: Base-Base interactions energy: -144.009 where: short stacking energy: -88.924 Base-Backbone interact. energy: -2.389 local terms energy: -150.651036 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -17.439 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: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -224.676793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.676793 (E_RNA) where: Base-Base interactions energy: -77.233 where: short stacking energy: -40.318 Base-Backbone interact. energy: -1.539 local terms energy: -145.904873 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -181.976307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.976307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.976307 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -50.076 Base-Backbone interact. energy: -0.486 local terms energy: -126.763059 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: 2.250 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: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -192.296092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.296092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.296092 (E_RNA) where: Base-Base interactions energy: -47.221 where: short stacking energy: -45.871 Base-Backbone interact. energy: 1.379 local terms energy: -146.453283 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -672.326797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.326797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.326797 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -202.685 Base-Backbone interact. energy: -0.118 local terms energy: -241.940408 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -65.456 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -623.470404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.470404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.470404 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -198.499 Base-Backbone interact. energy: -0.635 local terms energy: -237.840916 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -567.036057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.036057 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -187.608 Base-Backbone interact. energy: 2.580 local terms energy: -210.732579 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -55.892 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -459.468896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.468896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.468896 (E_RNA) where: Base-Base interactions energy: -259.198 where: short stacking energy: -130.244 Base-Backbone interact. energy: -1.083 local terms energy: -199.187240 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -404.471245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.471245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.471245 (E_RNA) where: Base-Base interactions energy: -211.284 where: short stacking energy: -129.893 Base-Backbone interact. energy: -0.370 local terms energy: -192.817036 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -408.134576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.134576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.134576 (E_RNA) where: Base-Base interactions energy: -261.285 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.234 local terms energy: -146.614898 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -13.400 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: 356 Temperature: 1.200000 Total energy: -272.173206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.173206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.173206 (E_RNA) where: Base-Base interactions energy: -139.327 where: short stacking energy: -87.138 Base-Backbone interact. energy: 0.219 local terms energy: -133.065137 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -212.645556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.645556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.645556 (E_RNA) where: Base-Base interactions energy: -64.078 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.118 local terms energy: -148.449717 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -230.154890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.154890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.154890 (E_RNA) where: Base-Base interactions energy: -107.633 where: short stacking energy: -46.055 Base-Backbone interact. energy: 1.302 local terms energy: -123.824321 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: 4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -187.538248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.538248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.538248 (E_RNA) where: Base-Base interactions energy: -49.969 where: short stacking energy: -49.969 Base-Backbone interact. energy: -1.567 local terms energy: -136.003025 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -687.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.026293 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -215.870 Base-Backbone interact. energy: -0.744 local terms energy: -247.216234 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -608.127997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.127997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.127997 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.257 local terms energy: -231.645445 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -33.071 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -523.791699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.791699 (E_RNA) where: Base-Base interactions energy: -314.768 where: short stacking energy: -167.941 Base-Backbone interact. energy: -1.035 local terms energy: -207.988976 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -43.642 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -442.753837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.753837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.753837 (E_RNA) where: Base-Base interactions energy: -240.733 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.508 local terms energy: -201.512970 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -32.312 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -413.781716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.781716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.781716 (E_RNA) where: Base-Base interactions energy: -235.949 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.523 local terms energy: -177.309364 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -26.160 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -403.570452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.570452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.570452 (E_RNA) where: Base-Base interactions energy: -244.740 where: short stacking energy: -111.507 Base-Backbone interact. energy: 1.799 local terms energy: -160.629028 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -294.950672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.950672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.950672 (E_RNA) where: Base-Base interactions energy: -142.719 where: short stacking energy: -87.997 Base-Backbone interact. energy: 0.838 local terms energy: -153.069165 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -248.250632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.250632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.250632 (E_RNA) where: Base-Base interactions energy: -110.312 where: short stacking energy: -70.397 Base-Backbone interact. energy: 5.858 local terms energy: -143.796546 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -186.300546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.300546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.300546 (E_RNA) where: Base-Base interactions energy: -60.932 where: short stacking energy: -45.158 Base-Backbone interact. energy: 0.522 local terms energy: -125.890970 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -177.568205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.568205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.568205 (E_RNA) where: Base-Base interactions energy: -47.050 where: short stacking energy: -40.855 Base-Backbone interact. energy: 1.306 local terms energy: -131.823709 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: 9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -672.015223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.015223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.015223 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -212.945 Base-Backbone interact. energy: -1.540 local terms energy: -255.681056 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -609.959933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959933 (E_RNA) where: Base-Base interactions energy: -386.785 where: short stacking energy: -185.265 Base-Backbone interact. energy: 0.190 local terms energy: -223.364852 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -515.948533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.948533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.948533 (E_RNA) where: Base-Base interactions energy: -310.589 where: short stacking energy: -160.678 Base-Backbone interact. energy: 0.555 local terms energy: -205.914454 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -431.880005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.880005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880005 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -134.076 Base-Backbone interact. energy: -1.408 local terms energy: -189.755993 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -29.785 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -389.708456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708456 (E_RNA) where: Base-Base interactions energy: -206.551 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.370 local terms energy: -182.787096 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -364.626043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.626043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.626043 (E_RNA) where: Base-Base interactions energy: -189.903 where: short stacking energy: -104.691 Base-Backbone interact. energy: 0.197 local terms energy: -174.920103 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -302.756816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.756816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.756816 (E_RNA) where: Base-Base interactions energy: -142.037 where: short stacking energy: -86.026 Base-Backbone interact. energy: -0.386 local terms energy: -160.334145 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -11.378 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: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -274.634304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.634304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.634304 (E_RNA) where: Base-Base interactions energy: -131.295 where: short stacking energy: -78.576 Base-Backbone interact. energy: 1.227 local terms energy: -144.565989 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -3.496 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -206.698953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.698953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.698953 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -60.316 Base-Backbone interact. energy: -2.024 local terms energy: -135.774669 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -19.736 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -180.233623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.233623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.233623 (E_RNA) where: Base-Base interactions energy: -56.252 where: short stacking energy: -30.051 Base-Backbone interact. energy: 0.004 local terms energy: -123.986308 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -19.945 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -652.591008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.591008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.591008 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -206.301 Base-Backbone interact. energy: -0.164 local terms energy: -240.749975 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -607.081189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.081189 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -199.304 Base-Backbone interact. energy: -0.374 local terms energy: -229.864745 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -31.398 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -529.463573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463573 (E_RNA) where: Base-Base interactions energy: -306.655 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.517 local terms energy: -222.290913 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -461.073671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.073671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.073671 (E_RNA) where: Base-Base interactions energy: -269.304 where: short stacking energy: -124.295 Base-Backbone interact. energy: -1.271 local terms energy: -190.499224 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -388.588517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.588517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.588517 (E_RNA) where: Base-Base interactions energy: -216.263 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.769 local terms energy: -171.555893 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -348.337951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.337951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.337951 (E_RNA) where: Base-Base interactions energy: -190.152 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.807 local terms energy: -157.378866 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -282.771862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.771862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.771862 (E_RNA) where: Base-Base interactions energy: -139.016 where: short stacking energy: -92.043 Base-Backbone interact. energy: 2.327 local terms energy: -146.082821 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -268.394094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.394094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.394094 (E_RNA) where: Base-Base interactions energy: -132.496 where: short stacking energy: -74.956 Base-Backbone interact. energy: 0.272 local terms energy: -136.169898 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: 2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -189.903867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.903867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.903867 (E_RNA) where: Base-Base interactions energy: -70.766 where: short stacking energy: -67.465 Base-Backbone interact. energy: -0.373 local terms energy: -118.765105 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.043 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -210.466232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.466232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.466232 (E_RNA) where: Base-Base interactions energy: -67.796 where: short stacking energy: -66.827 Base-Backbone interact. energy: 0.667 local terms energy: -143.337975 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -647.792135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.792135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.792135 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -195.140 Base-Backbone interact. energy: 0.022 local terms energy: -236.831644 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -591.834229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834229 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.802 local terms energy: -210.272565 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -499.586243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.586243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.586243 (E_RNA) where: Base-Base interactions energy: -302.308 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.273 local terms energy: -197.005528 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -29.713 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -421.309491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.309491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.309491 (E_RNA) where: Base-Base interactions energy: -236.739 where: short stacking energy: -122.075 Base-Backbone interact. energy: -0.218 local terms energy: -184.352692 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -402.871162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.871162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.871162 (E_RNA) where: Base-Base interactions energy: -228.935 where: short stacking energy: -106.981 Base-Backbone interact. energy: -2.950 local terms energy: -170.986487 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -392.821864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.821864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.821864 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.238 local terms energy: -179.777230 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -24.209 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -296.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.059750 (E_RNA) where: Base-Base interactions energy: -146.225 where: short stacking energy: -91.605 Base-Backbone interact. energy: 0.695 local terms energy: -150.529770 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -304.296983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.296983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.296983 (E_RNA) where: Base-Base interactions energy: -155.180 where: short stacking energy: -90.460 Base-Backbone interact. energy: -0.295 local terms energy: -148.821600 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -196.220294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.220294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.220294 (E_RNA) where: Base-Base interactions energy: -57.275 where: short stacking energy: -42.519 Base-Backbone interact. energy: 0.478 local terms energy: -139.422649 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -206.695638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.695638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.695638 (E_RNA) where: Base-Base interactions energy: -71.076 where: short stacking energy: -65.020 Base-Backbone interact. energy: 0.706 local terms energy: -136.324972 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -3.489 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -660.863919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.863919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.863919 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -200.170 Base-Backbone interact. energy: -1.078 local terms energy: -236.487884 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -62.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -584.127913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127913 (E_RNA) where: Base-Base interactions energy: -350.284 where: short stacking energy: -188.687 Base-Backbone interact. energy: 1.320 local terms energy: -235.163253 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -495.397748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.397748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.397748 (E_RNA) where: Base-Base interactions energy: -285.279 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.558 local terms energy: -209.560777 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -452.902656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.902656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.902656 (E_RNA) where: Base-Base interactions energy: -260.441 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.945 local terms energy: -191.516499 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -447.016713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.016713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.016713 (E_RNA) where: Base-Base interactions energy: -252.388 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.786 local terms energy: -193.843586 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -37.148 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -324.557157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.557157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.557157 (E_RNA) where: Base-Base interactions energy: -173.841 where: short stacking energy: -92.613 Base-Backbone interact. energy: 0.471 local terms energy: -151.187120 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -300.592112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.592112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.592112 (E_RNA) where: Base-Base interactions energy: -146.098 where: short stacking energy: -87.629 Base-Backbone interact. energy: -0.815 local terms energy: -153.679016 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -287.621630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.621630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.621630 (E_RNA) where: Base-Base interactions energy: -144.992 where: short stacking energy: -75.795 Base-Backbone interact. energy: 0.692 local terms energy: -143.322275 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -190.644532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.644532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.644532 (E_RNA) where: Base-Base interactions energy: -63.671 where: short stacking energy: -50.517 Base-Backbone interact. energy: -1.617 local terms energy: -125.357139 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: 6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -181.991047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.991047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.991047 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.823 local terms energy: -132.169273 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -636.415901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.415901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.415901 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -203.959 Base-Backbone interact. energy: -0.309 local terms energy: -232.302322 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -57.338 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -607.048000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.048000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048000 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -198.114 Base-Backbone interact. energy: -0.537 local terms energy: -218.872361 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -55.178 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -504.617065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.617065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.617065 (E_RNA) where: Base-Base interactions energy: -303.860 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.626 local terms energy: -200.130885 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -437.844149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.844149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.844149 (E_RNA) where: Base-Base interactions energy: -251.562 where: short stacking energy: -124.867 Base-Backbone interact. energy: 0.385 local terms energy: -186.667172 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -22.110 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: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -416.645335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.645335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.645335 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.804 local terms energy: -193.560083 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -336.621761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.621761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.621761 (E_RNA) where: Base-Base interactions energy: -163.471 where: short stacking energy: -90.103 Base-Backbone interact. energy: 0.143 local terms energy: -173.293229 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -357.629136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.629136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.629136 (E_RNA) where: Base-Base interactions energy: -188.451 where: short stacking energy: -102.020 Base-Backbone interact. energy: 5.479 local terms energy: -174.656902 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -272.517641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.517641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.517641 (E_RNA) where: Base-Base interactions energy: -107.827 where: short stacking energy: -66.065 Base-Backbone interact. energy: -1.876 local terms energy: -162.814871 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -198.362425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.362425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.362425 (E_RNA) where: Base-Base interactions energy: -57.291 where: short stacking energy: -43.801 Base-Backbone interact. energy: -1.227 local terms energy: -139.844189 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: 1.011 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -190.113976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.113976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.113976 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -37.881 Base-Backbone interact. energy: -1.890 local terms energy: -126.251126 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: 8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -656.333303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.333303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.333303 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -206.482 Base-Backbone interact. energy: 1.768 local terms energy: -231.029967 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -609.157358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.157358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.157358 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -186.006 Base-Backbone interact. energy: -0.410 local terms energy: -226.065229 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -522.459835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459835 (E_RNA) where: Base-Base interactions energy: -320.948 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.998 local terms energy: -200.513776 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -444.341755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.341755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.341755 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -126.938 Base-Backbone interact. energy: -1.282 local terms energy: -183.598854 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -455.658494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.658494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.658494 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.774 local terms energy: -179.912396 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -340.247666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.247666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.247666 (E_RNA) where: Base-Base interactions energy: -168.178 where: short stacking energy: -89.293 Base-Backbone interact. energy: -1.769 local terms energy: -170.300354 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -318.687383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.687383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.687383 (E_RNA) where: Base-Base interactions energy: -175.029 where: short stacking energy: -92.242 Base-Backbone interact. energy: -0.872 local terms energy: -142.786742 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -8.806 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -215.864687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.864687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.864687 (E_RNA) where: Base-Base interactions energy: -61.631 where: short stacking energy: -57.735 Base-Backbone interact. energy: 0.256 local terms energy: -154.489796 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -7.508 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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -237.307839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.307839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.307839 (E_RNA) where: Base-Base interactions energy: -115.158 where: short stacking energy: -81.596 Base-Backbone interact. energy: 0.677 local terms energy: -122.826777 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -3.986 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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -186.711693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.711693 (E_RNA) where: Base-Base interactions energy: -53.016 where: short stacking energy: -50.014 Base-Backbone interact. energy: -0.506 local terms energy: -133.190472 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: 2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -657.818865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.818865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.818865 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -201.331 Base-Backbone interact. energy: -0.199 local terms energy: -236.387529 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -596.455659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.455659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455659 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -181.906 Base-Backbone interact. energy: -0.285 local terms energy: -219.538325 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -510.928214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.928214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928214 (E_RNA) where: Base-Base interactions energy: -291.395 where: short stacking energy: -154.561 Base-Backbone interact. energy: 0.726 local terms energy: -220.259356 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -473.213529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.213529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.213529 (E_RNA) where: Base-Base interactions energy: -270.473 where: short stacking energy: -127.197 Base-Backbone interact. energy: 0.705 local terms energy: -203.445610 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -442.910192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.910192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.910192 (E_RNA) where: Base-Base interactions energy: -272.953 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.066 local terms energy: -169.890882 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -29.905 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -354.585024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.585024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.585024 (E_RNA) where: Base-Base interactions energy: -186.932 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.120 local terms energy: -167.532695 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -331.466716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.466716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.466716 (E_RNA) where: Base-Base interactions energy: -187.428 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.885 local terms energy: -143.153644 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -9.640 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -205.637332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.637332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.637332 (E_RNA) where: Base-Base interactions energy: -69.653 where: short stacking energy: -56.049 Base-Backbone interact. energy: -0.160 local terms energy: -135.824554 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: 2.898 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -192.850109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.850109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.850109 (E_RNA) where: Base-Base interactions energy: -64.716 where: short stacking energy: -59.911 Base-Backbone interact. energy: -0.629 local terms energy: -127.505298 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -216.075711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.075711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.075711 (E_RNA) where: Base-Base interactions energy: -72.295 where: short stacking energy: -46.076 Base-Backbone interact. energy: -1.567 local terms energy: -142.213497 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: 1.664 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -663.594906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.594906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.594906 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -199.751 Base-Backbone interact. energy: -0.509 local terms energy: -240.708164 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -618.556594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.556594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.556594 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -177.911 Base-Backbone interact. energy: 2.141 local terms energy: -231.801532 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -52.302 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -519.160599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.160599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.160599 (E_RNA) where: Base-Base interactions energy: -308.299 where: short stacking energy: -156.726 Base-Backbone interact. energy: 0.494 local terms energy: -211.355319 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -476.825063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.825063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.825063 (E_RNA) where: Base-Base interactions energy: -282.831 where: short stacking energy: -126.877 Base-Backbone interact. energy: 0.019 local terms energy: -194.013470 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -420.806177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.806177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.806177 (E_RNA) where: Base-Base interactions energy: -223.900 where: short stacking energy: -121.742 Base-Backbone interact. energy: 2.282 local terms energy: -199.188851 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -360.584894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.584894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.584894 (E_RNA) where: Base-Base interactions energy: -204.073 where: short stacking energy: -98.445 Base-Backbone interact. energy: -0.223 local terms energy: -156.288506 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -326.016105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.016105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.016105 (E_RNA) where: Base-Base interactions energy: -161.506 where: short stacking energy: -102.954 Base-Backbone interact. energy: 1.450 local terms energy: -165.959712 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -206.705893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.705893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.705893 (E_RNA) where: Base-Base interactions energy: -80.029 where: short stacking energy: -75.479 Base-Backbone interact. energy: 1.424 local terms energy: -128.100972 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: 6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -191.972206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.972206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.972206 (E_RNA) where: Base-Base interactions energy: -65.021 where: short stacking energy: -50.216 Base-Backbone interact. energy: -0.952 local terms energy: -125.999523 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: 9.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -191.801077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.801077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.801077 (E_RNA) where: Base-Base interactions energy: -61.883 where: short stacking energy: -46.310 Base-Backbone interact. energy: 0.106 local terms energy: -130.023412 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: 4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -624.762741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.762741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.762741 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -202.567 Base-Backbone interact. energy: -0.216 local terms energy: -240.271461 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -33.067 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -654.802958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.802958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.802958 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -212.746 Base-Backbone interact. energy: 0.509 local terms energy: -235.851404 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -536.186274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.186274 (E_RNA) where: Base-Base interactions energy: -334.420 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.527 local terms energy: -201.239468 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -41.842 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -461.850534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.850534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.850534 (E_RNA) where: Base-Base interactions energy: -257.650 where: short stacking energy: -132.576 Base-Backbone interact. energy: -0.266 local terms energy: -203.934915 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -410.637209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.637209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.637209 (E_RNA) where: Base-Base interactions energy: -225.968 where: short stacking energy: -128.571 Base-Backbone interact. energy: -1.419 local terms energy: -183.250787 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -371.701440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.701440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.701440 (E_RNA) where: Base-Base interactions energy: -211.952 where: short stacking energy: -116.342 Base-Backbone interact. energy: 0.026 local terms energy: -159.775541 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -18.452 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -305.474598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.474598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.474598 (E_RNA) where: Base-Base interactions energy: -145.637 where: short stacking energy: -86.302 Base-Backbone interact. energy: 1.216 local terms energy: -161.053178 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -15.218 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -212.399259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.399259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.399259 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -61.716 Base-Backbone interact. energy: -1.190 local terms energy: -147.869851 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -182.158585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.158585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.158585 (E_RNA) where: Base-Base interactions energy: -53.753 where: short stacking energy: -44.634 Base-Backbone interact. energy: -1.147 local terms energy: -127.258928 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: 7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -181.203148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.203148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.203148 (E_RNA) where: Base-Base interactions energy: -71.590 where: short stacking energy: -55.587 Base-Backbone interact. energy: -0.433 local terms energy: -109.180292 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: 11.055 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -630.427963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.427963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.427963 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -194.197 Base-Backbone interact. energy: -0.559 local terms energy: -234.127021 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -644.366438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.366438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.366438 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -215.801 Base-Backbone interact. energy: -0.699 local terms energy: -232.117413 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -68.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -531.116283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.116283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116283 (E_RNA) where: Base-Base interactions energy: -325.386 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.454 local terms energy: -205.275997 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -53.171 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -429.379350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.379350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.379350 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.813 local terms energy: -191.152517 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -457.195656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.195656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.195656 (E_RNA) where: Base-Base interactions energy: -260.406 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.101 local terms energy: -196.688807 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -34.772 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -377.456443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.456443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.456443 (E_RNA) where: Base-Base interactions energy: -216.783 where: short stacking energy: -109.913 Base-Backbone interact. energy: 5.798 local terms energy: -166.471348 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -16.074 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -312.064531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.064531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.064531 (E_RNA) where: Base-Base interactions energy: -151.308 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.703 local terms energy: -160.053702 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -12.486 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: 367 Temperature: 1.250000 Total energy: -214.302801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.302801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.302801 (E_RNA) where: Base-Base interactions energy: -78.172 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.004 local terms energy: -136.126864 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -208.548374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.548374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.548374 (E_RNA) where: Base-Base interactions energy: -83.115 where: short stacking energy: -60.435 Base-Backbone interact. energy: -1.179 local terms energy: -124.253624 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -2.829 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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -198.776833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.776833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.776833 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -54.578 Base-Backbone interact. energy: 0.493 local terms energy: -135.965402 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -672.841603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.841603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.841603 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -212.818 Base-Backbone interact. energy: 1.351 local terms energy: -242.314210 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -609.550756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.550756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.550756 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -197.675 Base-Backbone interact. energy: -0.244 local terms energy: -223.355273 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -543.802991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.802991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802991 (E_RNA) where: Base-Base interactions energy: -327.759 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.370 local terms energy: -215.674064 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -432.776976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.776976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.776976 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -134.905 Base-Backbone interact. energy: 0.405 local terms energy: -183.983195 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -23.430 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -476.176290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.176290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.176290 (E_RNA) where: Base-Base interactions energy: -283.330 where: short stacking energy: -147.528 Base-Backbone interact. energy: 2.089 local terms energy: -194.935098 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -371.933990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.933990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.933990 (E_RNA) where: Base-Base interactions energy: -203.813 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.028 local terms energy: -168.093303 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -309.706326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.706326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.706326 (E_RNA) where: Base-Base interactions energy: -148.838 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.564 local terms energy: -160.304033 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -202.255233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.255233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.255233 (E_RNA) where: Base-Base interactions energy: -59.023 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.597 local terms energy: -142.634799 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -192.507414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.507414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.507414 (E_RNA) where: Base-Base interactions energy: -69.012 where: short stacking energy: -52.665 Base-Backbone interact. energy: 1.720 local terms energy: -125.215051 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: 11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -247.971297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.971297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.971297 (E_RNA) where: Base-Base interactions energy: -117.294 where: short stacking energy: -68.724 Base-Backbone interact. energy: -2.186 local terms energy: -128.490839 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.397 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -661.050260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.050260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.050260 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -201.804 Base-Backbone interact. energy: 0.870 local terms energy: -242.794054 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.102155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102155 (E_RNA) where: Base-Base interactions energy: -368.589 where: short stacking energy: -184.603 Base-Backbone interact. energy: -0.984 local terms energy: -222.529545 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -536.235279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.235279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235279 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.277 local terms energy: -213.287175 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -29.532 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -479.719657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.719657 (E_RNA) where: Base-Base interactions energy: -271.796 where: short stacking energy: -157.251 Base-Backbone interact. energy: 2.257 local terms energy: -210.181147 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -407.109624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109624 (E_RNA) where: Base-Base interactions energy: -214.267 where: short stacking energy: -110.715 Base-Backbone interact. energy: -0.446 local terms energy: -192.396182 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -390.638405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.638405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.638405 (E_RNA) where: Base-Base interactions energy: -226.422 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.950 local terms energy: -163.266918 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -309.568052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.568052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.568052 (E_RNA) where: Base-Base interactions energy: -156.325 where: short stacking energy: -90.211 Base-Backbone interact. energy: -1.479 local terms energy: -151.764486 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -199.302232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.302232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.302232 (E_RNA) where: Base-Base interactions energy: -68.348 where: short stacking energy: -47.169 Base-Backbone interact. energy: -1.923 local terms energy: -129.031029 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: 1.207 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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -197.905504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.905504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.905504 (E_RNA) where: Base-Base interactions energy: -56.250 where: short stacking energy: -53.397 Base-Backbone interact. energy: 2.964 local terms energy: -144.619306 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: 1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -243.240957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.240957 (E_RNA) where: Base-Base interactions energy: -119.440 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.794 local terms energy: -123.007235 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: 5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -653.193584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.193584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.193584 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -192.502 Base-Backbone interact. energy: -0.230 local terms energy: -236.897709 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -570.728543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728543 (E_RNA) where: Base-Base interactions energy: -342.690 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.547 local terms energy: -227.491695 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -520.774708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.774708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.774708 (E_RNA) where: Base-Base interactions energy: -318.197 where: short stacking energy: -164.401 Base-Backbone interact. energy: 0.121 local terms energy: -202.699113 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -471.756197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.756197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.756197 (E_RNA) where: Base-Base interactions energy: -273.212 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.750 local terms energy: -197.794535 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -367.788241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.788241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.788241 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.495 local terms energy: -176.348732 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -415.514961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.514961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.514961 (E_RNA) where: Base-Base interactions energy: -228.975 where: short stacking energy: -126.621 Base-Backbone interact. energy: -0.246 local terms energy: -186.293765 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -288.394710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.394710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.394710 (E_RNA) where: Base-Base interactions energy: -157.246 where: short stacking energy: -87.108 Base-Backbone interact. energy: 1.225 local terms energy: -132.373008 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -211.221843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.221843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.221843 (E_RNA) where: Base-Base interactions energy: -75.297 where: short stacking energy: -55.604 Base-Backbone interact. energy: -1.286 local terms energy: -134.638907 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -278.017923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.017923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.017923 (E_RNA) where: Base-Base interactions energy: -150.431 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.762 local terms energy: -126.824911 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -173.826504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.826504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.826504 (E_RNA) where: Base-Base interactions energy: -40.958 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.535 local terms energy: -132.333537 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -17.689 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -658.464189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.464189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.464189 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -199.221 Base-Backbone interact. energy: -0.874 local terms energy: -248.166671 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -64.374 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -605.092246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.092246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092246 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -196.154 Base-Backbone interact. energy: -0.789 local terms energy: -215.964315 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -547.105449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105449 (E_RNA) where: Base-Base interactions energy: -344.457 where: short stacking energy: -179.818 Base-Backbone interact. energy: -1.583 local terms energy: -201.065774 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -46.024 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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -473.309106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.309106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.309106 (E_RNA) where: Base-Base interactions energy: -270.396 where: short stacking energy: -133.648 Base-Backbone interact. energy: 0.201 local terms energy: -203.113989 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -33.949 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -399.945962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.945962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.945962 (E_RNA) where: Base-Base interactions energy: -214.333 where: short stacking energy: -128.585 Base-Backbone interact. energy: 0.427 local terms energy: -186.039175 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -355.752442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.752442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.752442 (E_RNA) where: Base-Base interactions energy: -172.664 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.997 local terms energy: -182.090964 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -359.039414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.039414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.039414 (E_RNA) where: Base-Base interactions energy: -196.692 where: short stacking energy: -96.656 Base-Backbone interact. energy: -1.334 local terms energy: -161.014072 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -18.308 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: 371 Temperature: 1.250000 Total energy: -274.425766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.425766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.425766 (E_RNA) where: Base-Base interactions energy: -116.679 where: short stacking energy: -72.055 Base-Backbone interact. energy: -0.303 local terms energy: -157.442880 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -200.266079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.266079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.266079 (E_RNA) where: Base-Base interactions energy: -69.098 where: short stacking energy: -55.553 Base-Backbone interact. energy: 0.557 local terms energy: -131.725967 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: 0.820 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -181.556830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.556830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.556830 (E_RNA) where: Base-Base interactions energy: -63.120 where: short stacking energy: -58.354 Base-Backbone interact. energy: -0.384 local terms energy: -118.052483 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: 3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -672.490472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.490472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.490472 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -211.025 Base-Backbone interact. energy: -0.437 local terms energy: -236.794437 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.619096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.619096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.619096 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -209.942 Base-Backbone interact. energy: -0.598 local terms energy: -226.119248 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -530.985762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.985762 (E_RNA) where: Base-Base interactions energy: -314.185 where: short stacking energy: -166.129 Base-Backbone interact. energy: 3.247 local terms energy: -220.047680 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -50.294 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -495.455650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.455650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.455650 (E_RNA) where: Base-Base interactions energy: -297.392 where: short stacking energy: -156.824 Base-Backbone interact. energy: 4.067 local terms energy: -202.130003 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -395.025077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025077 (E_RNA) where: Base-Base interactions energy: -218.057 where: short stacking energy: -113.209 Base-Backbone interact. energy: -1.094 local terms energy: -175.874672 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -354.418725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.418725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.418725 (E_RNA) where: Base-Base interactions energy: -184.026 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.266 local terms energy: -170.126802 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -323.688086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.688086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.688086 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -90.655 Base-Backbone interact. energy: -0.687 local terms energy: -145.150227 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -282.919233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.919233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.919233 (E_RNA) where: Base-Base interactions energy: -141.335 where: short stacking energy: -79.698 Base-Backbone interact. energy: 0.147 local terms energy: -141.731527 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -196.073536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.073536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.073536 (E_RNA) where: Base-Base interactions energy: -53.799 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.554 local terms energy: -141.720861 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: 10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -189.551941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.551941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.551941 (E_RNA) where: Base-Base interactions energy: -57.968 where: short stacking energy: -57.366 Base-Backbone interact. energy: 4.954 local terms energy: -136.538451 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -661.969064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.969064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.969064 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -202.392 Base-Backbone interact. energy: 0.706 local terms energy: -239.971505 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -609.992916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.992916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.992916 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.321 local terms energy: -238.987629 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -63.734 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -545.125403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.125403 (E_RNA) where: Base-Base interactions energy: -324.868 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.084 local terms energy: -220.174310 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -465.570692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570692 (E_RNA) where: Base-Base interactions energy: -277.943 where: short stacking energy: -128.899 Base-Backbone interact. energy: 0.127 local terms energy: -187.754560 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -364.526759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.526759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.526759 (E_RNA) where: Base-Base interactions energy: -192.782 where: short stacking energy: -116.227 Base-Backbone interact. energy: -0.966 local terms energy: -170.778959 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -360.237863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.237863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.237863 (E_RNA) where: Base-Base interactions energy: -193.051 where: short stacking energy: -111.806 Base-Backbone interact. energy: -0.681 local terms energy: -166.506533 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -15.968 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -294.082801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.082801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.082801 (E_RNA) where: Base-Base interactions energy: -159.256 where: short stacking energy: -106.279 Base-Backbone interact. energy: 0.973 local terms energy: -135.799414 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -264.202533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.202533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.202533 (E_RNA) where: Base-Base interactions energy: -113.880 where: short stacking energy: -62.815 Base-Backbone interact. energy: -0.152 local terms energy: -150.170821 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: 1.413 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -277.947750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.947750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.947750 (E_RNA) where: Base-Base interactions energy: -139.644 where: short stacking energy: -83.333 Base-Backbone interact. energy: -1.205 local terms energy: -137.098540 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -2.532 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -176.293067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.293067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.293067 (E_RNA) where: Base-Base interactions energy: -67.419 where: short stacking energy: -60.076 Base-Backbone interact. energy: 1.728 local terms energy: -110.601900 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -4.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -618.289576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.289576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.289576 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -194.465 Base-Backbone interact. energy: -0.178 local terms energy: -246.680099 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -643.449628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.449628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.449628 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -200.998 Base-Backbone interact. energy: -0.972 local terms energy: -232.902464 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -505.527554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.527554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.527554 (E_RNA) where: Base-Base interactions energy: -305.372 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.926 local terms energy: -199.229375 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -492.272074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.272074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.272074 (E_RNA) where: Base-Base interactions energy: -290.864 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.466 local terms energy: -200.941366 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -384.481899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.481899 (E_RNA) where: Base-Base interactions energy: -207.676 where: short stacking energy: -118.498 Base-Backbone interact. energy: -1.195 local terms energy: -175.611419 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -28.915 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -356.174281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.174281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.174281 (E_RNA) where: Base-Base interactions energy: -172.272 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.539 local terms energy: -183.362579 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -21.074 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -312.803460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.803460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.803460 (E_RNA) where: Base-Base interactions energy: -160.969 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.494 local terms energy: -151.340019 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -12.090 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -279.878002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.878002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.878002 (E_RNA) where: Base-Base interactions energy: -133.226 where: short stacking energy: -65.120 Base-Backbone interact. energy: 0.072 local terms energy: -146.724753 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -269.543473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.543473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.543473 (E_RNA) where: Base-Base interactions energy: -144.145 where: short stacking energy: -88.112 Base-Backbone interact. energy: 0.898 local terms energy: -126.296451 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -169.243211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.243211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.243211 (E_RNA) where: Base-Base interactions energy: -45.566 where: short stacking energy: -42.614 Base-Backbone interact. energy: -0.827 local terms energy: -122.850034 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: 6.542 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -616.856857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.856857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856857 (E_RNA) where: Base-Base interactions energy: -369.475 where: short stacking energy: -201.628 Base-Backbone interact. energy: -0.074 local terms energy: -247.307260 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -66.271 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -644.766841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.766841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.766841 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -193.972 Base-Backbone interact. energy: -0.742 local terms energy: -238.104766 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -519.963210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.963210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963210 (E_RNA) where: Base-Base interactions energy: -327.217 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.829 local terms energy: -191.917834 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -487.930017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.930017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.930017 (E_RNA) where: Base-Base interactions energy: -281.792 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.307 local terms energy: -205.831269 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -378.348169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.348169 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -105.669 Base-Backbone interact. energy: 0.059 local terms energy: -167.702076 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -11.361 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -379.471192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471192 (E_RNA) where: Base-Base interactions energy: -216.462 where: short stacking energy: -101.018 Base-Backbone interact. energy: 2.104 local terms energy: -165.112501 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -16.283 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -280.144027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.144027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.144027 (E_RNA) where: Base-Base interactions energy: -134.746 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.820 local terms energy: -144.577632 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -291.651092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.651092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.651092 (E_RNA) where: Base-Base interactions energy: -141.399 where: short stacking energy: -86.135 Base-Backbone interact. energy: 0.656 local terms energy: -150.908163 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -11.065 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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -209.941775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.941775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.941775 (E_RNA) where: Base-Base interactions energy: -96.695 where: short stacking energy: -46.048 Base-Backbone interact. energy: 0.380 local terms energy: -113.627313 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: 4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -177.735464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.735464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.735464 (E_RNA) where: Base-Base interactions energy: -47.633 where: short stacking energy: -42.917 Base-Backbone interact. energy: -1.128 local terms energy: -128.974461 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: 1.532 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -662.371237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.371237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.371237 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -209.240 Base-Backbone interact. energy: -1.080 local terms energy: -225.460694 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -588.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.008736 (E_RNA) where: Base-Base interactions energy: -354.993 where: short stacking energy: -187.017 Base-Backbone interact. energy: -0.527 local terms energy: -232.488075 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -520.848380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.848380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.848380 (E_RNA) where: Base-Base interactions energy: -325.684 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.711 local terms energy: -194.452910 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -504.594947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.594947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.594947 (E_RNA) where: Base-Base interactions energy: -299.389 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.710 local terms energy: -204.496298 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -383.616742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.616742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.616742 (E_RNA) where: Base-Base interactions energy: -206.943 where: short stacking energy: -119.285 Base-Backbone interact. energy: 3.860 local terms energy: -180.533396 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -31.539 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -373.496759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.496759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.496759 (E_RNA) where: Base-Base interactions energy: -205.625 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.398 local terms energy: -167.473082 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -306.074871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.074871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.074871 (E_RNA) where: Base-Base interactions energy: -144.811 where: short stacking energy: -84.950 Base-Backbone interact. energy: 0.303 local terms energy: -161.566474 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -268.811462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.811462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.811462 (E_RNA) where: Base-Base interactions energy: -125.417 where: short stacking energy: -62.588 Base-Backbone interact. energy: -0.008 local terms energy: -143.387173 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -197.387323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.387323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.387323 (E_RNA) where: Base-Base interactions energy: -64.822 where: short stacking energy: -61.503 Base-Backbone interact. energy: -0.104 local terms energy: -132.461634 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -1.806 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -183.141143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.141143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.141143 (E_RNA) where: Base-Base interactions energy: -48.510 where: short stacking energy: -44.126 Base-Backbone interact. energy: -1.124 local terms energy: -133.507187 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: 4.220 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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -669.742564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.742564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.742564 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -205.826 Base-Backbone interact. energy: 0.038 local terms energy: -233.309728 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -626.446564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.446564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.446564 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -201.125 Base-Backbone interact. energy: 1.335 local terms energy: -237.862774 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -60.404 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -525.010468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.010468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.010468 (E_RNA) where: Base-Base interactions energy: -317.247 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.144 local terms energy: -207.619808 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -491.218247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.218247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.218247 (E_RNA) where: Base-Base interactions energy: -292.597 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.739 local terms energy: -197.882161 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -41.155 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -417.659176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.659176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.659176 (E_RNA) where: Base-Base interactions energy: -230.356 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.501 local terms energy: -186.801654 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -336.141476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.141476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.141476 (E_RNA) where: Base-Base interactions energy: -174.343 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.879 local terms energy: -160.919918 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -301.972212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.972212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.972212 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -88.071 Base-Backbone interact. energy: -1.398 local terms energy: -147.267290 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -15.266 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -278.444163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.444163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.444163 (E_RNA) where: Base-Base interactions energy: -138.540 where: short stacking energy: -80.073 Base-Backbone interact. energy: 4.111 local terms energy: -144.015256 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -212.178151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.178151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.178151 (E_RNA) where: Base-Base interactions energy: -70.303 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.665 local terms energy: -141.209772 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -7.677 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -183.428229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.428229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.428229 (E_RNA) where: Base-Base interactions energy: -55.734 where: short stacking energy: -39.974 Base-Backbone interact. energy: 1.358 local terms energy: -129.052106 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -26.052 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -669.083573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.083573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.083573 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -198.065 Base-Backbone interact. energy: -0.558 local terms energy: -243.745762 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -640.704583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.704583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.704583 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -204.840 Base-Backbone interact. energy: 0.870 local terms energy: -232.793249 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -545.790648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.790648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790648 (E_RNA) where: Base-Base interactions energy: -340.052 where: short stacking energy: -165.639 Base-Backbone interact. energy: 0.280 local terms energy: -206.018156 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -475.822137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.822137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.822137 (E_RNA) where: Base-Base interactions energy: -281.464 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.625 local terms energy: -193.733664 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -449.251622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.251622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.251622 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.783 local terms energy: -181.998949 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -367.567057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.567057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.567057 (E_RNA) where: Base-Base interactions energy: -199.959 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.614 local terms energy: -166.994478 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -288.182430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.182430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.182430 (E_RNA) where: Base-Base interactions energy: -166.927 where: short stacking energy: -90.737 Base-Backbone interact. energy: -0.956 local terms energy: -120.299241 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: 6.487 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -283.006230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.006230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.006230 (E_RNA) where: Base-Base interactions energy: -146.865 where: short stacking energy: -81.049 Base-Backbone interact. energy: -1.151 local terms energy: -134.989995 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -10.235 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: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -193.391049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.391049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.391049 (E_RNA) where: Base-Base interactions energy: -61.523 where: short stacking energy: -53.156 Base-Backbone interact. energy: -0.802 local terms energy: -131.065446 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -186.990095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.990095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.990095 (E_RNA) where: Base-Base interactions energy: -38.284 where: short stacking energy: -31.957 Base-Backbone interact. energy: 0.062 local terms energy: -148.768079 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: 1.928 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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -673.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.591977 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -209.265 Base-Backbone interact. energy: -0.239 local terms energy: -254.950042 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -626.606044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.606044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.606044 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -199.939 Base-Backbone interact. energy: -0.567 local terms energy: -234.758086 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -34.925 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -530.351285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.351285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351285 (E_RNA) where: Base-Base interactions energy: -320.917 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.423 local terms energy: -209.011596 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -473.435203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.435203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.435203 (E_RNA) where: Base-Base interactions energy: -280.946 where: short stacking energy: -123.458 Base-Backbone interact. energy: 0.260 local terms energy: -192.749103 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -416.171473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.171473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.171473 (E_RNA) where: Base-Base interactions energy: -232.119 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.433 local terms energy: -183.619746 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -367.040043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.040043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.040043 (E_RNA) where: Base-Base interactions energy: -201.020 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.943 local terms energy: -165.076950 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -28.454 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -293.044015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.044015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.044015 (E_RNA) where: Base-Base interactions energy: -139.918 where: short stacking energy: -77.794 Base-Backbone interact. energy: -1.291 local terms energy: -151.835625 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -209.537728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.537728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.537728 (E_RNA) where: Base-Base interactions energy: -62.344 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.507 local terms energy: -146.686653 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -252.756681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.756681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.756681 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -78.154 Base-Backbone interact. energy: 2.249 local terms energy: -117.996598 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: 5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -187.862132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.862132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.862132 (E_RNA) where: Base-Base interactions energy: -49.728 where: short stacking energy: -43.931 Base-Backbone interact. energy: -0.841 local terms energy: -137.292995 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: 1.517 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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -650.445578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.445578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.445578 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -193.486 Base-Backbone interact. energy: -0.770 local terms energy: -224.727925 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -608.204541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.204541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204541 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.405 local terms energy: -215.411049 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -526.570256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.570256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.570256 (E_RNA) where: Base-Base interactions energy: -312.948 where: short stacking energy: -172.466 Base-Backbone interact. energy: 1.066 local terms energy: -214.688503 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -480.229224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229224 (E_RNA) where: Base-Base interactions energy: -273.070 where: short stacking energy: -147.045 Base-Backbone interact. energy: 0.560 local terms energy: -207.719600 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -406.631818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.631818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.631818 (E_RNA) where: Base-Base interactions energy: -229.527 where: short stacking energy: -131.817 Base-Backbone interact. energy: 4.940 local terms energy: -182.044620 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -25.181 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -343.847803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.847803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.847803 (E_RNA) where: Base-Base interactions energy: -179.770 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.698 local terms energy: -163.380293 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -312.592310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.592310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.592310 (E_RNA) where: Base-Base interactions energy: -164.120 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.327 local terms energy: -148.145952 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -252.958738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.958738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.958738 (E_RNA) where: Base-Base interactions energy: -97.558 where: short stacking energy: -65.996 Base-Backbone interact. energy: -0.986 local terms energy: -154.414100 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -254.786947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.786947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.786947 (E_RNA) where: Base-Base interactions energy: -124.652 where: short stacking energy: -64.923 Base-Backbone interact. energy: 0.513 local terms energy: -130.648271 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: 4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -193.299526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.299526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.299526 (E_RNA) where: Base-Base interactions energy: -66.893 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.599 local terms energy: -125.807599 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: 0.048 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: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -669.254180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.254180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.254180 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -212.232 Base-Backbone interact. energy: -0.329 local terms energy: -242.979431 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -69.887 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -608.856764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.856764 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -200.120 Base-Backbone interact. energy: -0.399 local terms energy: -232.827488 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -523.343640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.343640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343640 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.466 local terms energy: -201.913897 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -469.991352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.991352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.991352 (E_RNA) where: Base-Base interactions energy: -297.750 where: short stacking energy: -136.136 Base-Backbone interact. energy: -1.439 local terms energy: -170.802356 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -412.947029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.947029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.947029 (E_RNA) where: Base-Base interactions energy: -235.341 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.613 local terms energy: -176.992375 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -301.592432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.592432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.592432 (E_RNA) where: Base-Base interactions energy: -158.219 where: short stacking energy: -88.207 Base-Backbone interact. energy: 2.325 local terms energy: -145.697986 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -289.016523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.016523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.016523 (E_RNA) where: Base-Base interactions energy: -148.521 where: short stacking energy: -94.992 Base-Backbone interact. energy: 1.106 local terms energy: -141.601901 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -250.602258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.602258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.602258 (E_RNA) where: Base-Base interactions energy: -109.407 where: short stacking energy: -66.516 Base-Backbone interact. energy: 0.185 local terms energy: -141.380447 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -264.256591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.256591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.256591 (E_RNA) where: Base-Base interactions energy: -122.724 where: short stacking energy: -81.916 Base-Backbone interact. energy: -0.740 local terms energy: -140.792179 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -196.154182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.154182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.154182 (E_RNA) where: Base-Base interactions energy: -72.983 where: short stacking energy: -54.640 Base-Backbone interact. energy: -1.344 local terms energy: -121.827207 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: 7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -664.803125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.803125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.803125 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -211.075 Base-Backbone interact. energy: -0.564 local terms energy: -240.689905 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -71.780 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -635.341963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.341963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.341963 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -194.993 Base-Backbone interact. energy: -0.430 local terms energy: -247.399460 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -63.644 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -524.667137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.667137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.667137 (E_RNA) where: Base-Base interactions energy: -309.403 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.067 local terms energy: -215.197875 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -493.135332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135332 (E_RNA) where: Base-Base interactions energy: -286.858 where: short stacking energy: -149.347 Base-Backbone interact. energy: 0.047 local terms energy: -206.324534 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -37.420 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -374.710286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.710286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.710286 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.598 local terms energy: -169.184908 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -312.037332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.037332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.037332 (E_RNA) where: Base-Base interactions energy: -156.490 where: short stacking energy: -78.668 Base-Backbone interact. energy: 0.385 local terms energy: -155.932369 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -336.581814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.581814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.581814 (E_RNA) where: Base-Base interactions energy: -173.675 where: short stacking energy: -91.545 Base-Backbone interact. energy: -1.621 local terms energy: -161.286006 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -17.296 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -297.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.613315 (E_RNA) where: Base-Base interactions energy: -140.404 where: short stacking energy: -75.845 Base-Backbone interact. energy: -1.090 local terms energy: -156.118991 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -35.514 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -207.782278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.782278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.782278 (E_RNA) where: Base-Base interactions energy: -80.446 where: short stacking energy: -56.015 Base-Backbone interact. energy: -0.433 local terms energy: -126.903783 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -197.600373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.600373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.600373 (E_RNA) where: Base-Base interactions energy: -70.420 where: short stacking energy: -47.138 Base-Backbone interact. energy: 1.260 local terms energy: -128.440520 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: 6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -677.346498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.346498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.346498 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -212.553 Base-Backbone interact. energy: 0.320 local terms energy: -251.903249 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -626.420072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.420072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.420072 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -186.273 Base-Backbone interact. energy: -0.488 local terms energy: -246.493256 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -554.183432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183432 (E_RNA) where: Base-Base interactions energy: -338.544 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.324 local terms energy: -215.315346 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -486.696503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.696503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.696503 (E_RNA) where: Base-Base interactions energy: -270.228 where: short stacking energy: -150.188 Base-Backbone interact. energy: -2.472 local terms energy: -213.996327 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -37.750 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -380.653356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.653356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.653356 (E_RNA) where: Base-Base interactions energy: -214.694 where: short stacking energy: -107.084 Base-Backbone interact. energy: 0.102 local terms energy: -166.060971 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -16.142 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -324.566016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.566016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.566016 (E_RNA) where: Base-Base interactions energy: -158.664 where: short stacking energy: -86.695 Base-Backbone interact. energy: -0.976 local terms energy: -164.925631 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -328.129406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.129406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.129406 (E_RNA) where: Base-Base interactions energy: -196.005 where: short stacking energy: -111.296 Base-Backbone interact. energy: 2.203 local terms energy: -134.327167 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -289.335844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.335844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.335844 (E_RNA) where: Base-Base interactions energy: -136.149 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.510 local terms energy: -152.676771 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -196.147890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147890 (E_RNA) where: Base-Base interactions energy: -62.546 where: short stacking energy: -55.548 Base-Backbone interact. energy: -1.160 local terms energy: -132.442815 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: 5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -175.413667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.413667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.413667 (E_RNA) where: Base-Base interactions energy: -47.265 where: short stacking energy: -39.162 Base-Backbone interact. energy: 1.925 local terms energy: -130.073547 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: 2.344 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -683.524069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.524069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.524069 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -212.881 Base-Backbone interact. energy: -0.789 local terms energy: -245.647051 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -66.550 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: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -630.921443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.921443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.921443 (E_RNA) where: Base-Base interactions energy: -399.537 where: short stacking energy: -193.274 Base-Backbone interact. energy: 0.268 local terms energy: -231.652411 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -541.287497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.287497 (E_RNA) where: Base-Base interactions energy: -323.588 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.988 local terms energy: -216.711445 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -475.668802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.668802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.668802 (E_RNA) where: Base-Base interactions energy: -283.089 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.962 local terms energy: -191.618128 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -404.717527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.717527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.717527 (E_RNA) where: Base-Base interactions energy: -220.016 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.526 local terms energy: -184.175540 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -297.351812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.351812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.351812 (E_RNA) where: Base-Base interactions energy: -137.440 where: short stacking energy: -81.390 Base-Backbone interact. energy: -1.546 local terms energy: -158.365886 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -284.525967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.525967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.525967 (E_RNA) where: Base-Base interactions energy: -150.384 where: short stacking energy: -82.776 Base-Backbone interact. energy: -0.879 local terms energy: -133.262646 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.357 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -279.315627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.315627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.315627 (E_RNA) where: Base-Base interactions energy: -132.659 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.329 local terms energy: -146.327600 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -4.054 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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -194.075204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.075204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.075204 (E_RNA) where: Base-Base interactions energy: -58.327 where: short stacking energy: -51.847 Base-Backbone interact. energy: 1.863 local terms energy: -137.610646 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: 2.448 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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -195.012419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.012419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.012419 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -51.480 Base-Backbone interact. energy: -2.015 local terms energy: -129.951782 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -682.352012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.352012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.352012 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -210.399 Base-Backbone interact. energy: -0.911 local terms energy: -248.242948 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -66.663 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -612.197733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.197733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197733 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -183.838 Base-Backbone interact. energy: -0.051 local terms energy: -234.551294 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -528.991128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.991128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.991128 (E_RNA) where: Base-Base interactions energy: -320.468 where: short stacking energy: -166.310 Base-Backbone interact. energy: -1.008 local terms energy: -207.515139 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.121 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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -459.606795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.606795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.606795 (E_RNA) where: Base-Base interactions energy: -283.483 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.426 local terms energy: -175.697294 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -369.053415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.053415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.053415 (E_RNA) where: Base-Base interactions energy: -211.681 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.028 local terms energy: -157.343745 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -324.948097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.948097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.948097 (E_RNA) where: Base-Base interactions energy: -150.112 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.379 local terms energy: -174.456868 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -277.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.814147 (E_RNA) where: Base-Base interactions energy: -118.908 where: short stacking energy: -79.355 Base-Backbone interact. energy: 1.664 local terms energy: -160.569920 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -280.577360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.577360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.577360 (E_RNA) where: Base-Base interactions energy: -138.347 where: short stacking energy: -76.534 Base-Backbone interact. energy: 0.025 local terms energy: -142.255137 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: 1.857 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -203.592598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592598 (E_RNA) where: Base-Base interactions energy: -72.039 where: short stacking energy: -40.553 Base-Backbone interact. energy: 2.361 local terms energy: -133.914110 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.654 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -194.222342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.222342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.222342 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -75.957 Base-Backbone interact. energy: -2.411 local terms energy: -111.906674 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: 0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -647.454835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.454835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.454835 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -203.430 Base-Backbone interact. energy: -0.310 local terms energy: -247.908204 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -683.463813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.463813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.463813 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -217.466 Base-Backbone interact. energy: -0.621 local terms energy: -252.584092 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -531.030465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.030465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.030465 (E_RNA) where: Base-Base interactions energy: -323.724 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.813 local terms energy: -206.492861 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -452.395933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.395933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.395933 (E_RNA) where: Base-Base interactions energy: -266.972 where: short stacking energy: -125.865 Base-Backbone interact. energy: -0.438 local terms energy: -184.986077 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -327.962473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.962473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962473 (E_RNA) where: Base-Base interactions energy: -171.471 where: short stacking energy: -114.161 Base-Backbone interact. energy: 0.464 local terms energy: -156.955011 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -24.310 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -398.585123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.585123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.585123 (E_RNA) where: Base-Base interactions energy: -246.731 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.648 local terms energy: -151.205251 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.465 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: 386 Temperature: 1.200000 Total energy: -297.026361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.026361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.026361 (E_RNA) where: Base-Base interactions energy: -136.075 where: short stacking energy: -80.385 Base-Backbone interact. energy: -1.823 local terms energy: -159.128594 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -278.121955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.121955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.121955 (E_RNA) where: Base-Base interactions energy: -134.706 where: short stacking energy: -72.814 Base-Backbone interact. energy: -1.917 local terms energy: -141.499126 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: 6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -203.761169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.761169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.761169 (E_RNA) where: Base-Base interactions energy: -68.384 where: short stacking energy: -62.019 Base-Backbone interact. energy: 0.597 local terms energy: -135.973637 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -180.459515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.459515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.459515 (E_RNA) where: Base-Base interactions energy: -54.696 where: short stacking energy: -40.849 Base-Backbone interact. energy: -1.062 local terms energy: -124.701873 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: 8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -653.914677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.914677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.914677 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -204.479 Base-Backbone interact. energy: -1.499 local terms energy: -252.536973 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -65.536 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -676.130121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.130121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.130121 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -204.705 Base-Backbone interact. energy: -0.422 local terms energy: -245.489927 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -72.273 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -525.436352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.436352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.436352 (E_RNA) where: Base-Base interactions energy: -326.064 where: short stacking energy: -166.466 Base-Backbone interact. energy: -2.963 local terms energy: -196.408508 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -42.796 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -467.025798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.025798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.025798 (E_RNA) where: Base-Base interactions energy: -268.268 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.516 local terms energy: -198.241287 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -365.544980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.544980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.544980 (E_RNA) where: Base-Base interactions energy: -179.320 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.694 local terms energy: -185.531498 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -21.622 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -365.205910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.205910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.205910 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -115.346 Base-Backbone interact. energy: 0.011 local terms energy: -143.594722 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -310.636666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.636666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.636666 (E_RNA) where: Base-Base interactions energy: -150.970 where: short stacking energy: -101.721 Base-Backbone interact. energy: -1.626 local terms energy: -158.040251 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -268.468399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.468399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.468399 (E_RNA) where: Base-Base interactions energy: -121.271 where: short stacking energy: -70.064 Base-Backbone interact. energy: -0.869 local terms energy: -146.328471 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -1.845 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -217.426527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.426527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.426527 (E_RNA) where: Base-Base interactions energy: -78.207 where: short stacking energy: -71.306 Base-Backbone interact. energy: 0.650 local terms energy: -139.869444 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -186.637924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.637924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.637924 (E_RNA) where: Base-Base interactions energy: -49.277 where: short stacking energy: -40.824 Base-Backbone interact. energy: -0.766 local terms energy: -136.594866 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: 3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -669.425213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.425213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.425213 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -197.642 Base-Backbone interact. energy: 0.149 local terms energy: -251.422585 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -63.594 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -635.523995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.523995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.523995 (E_RNA) where: Base-Base interactions energy: -405.180 where: short stacking energy: -208.577 Base-Backbone interact. energy: 0.301 local terms energy: -230.644732 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -63.836 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: 388 Temperature: 1.000000 Total energy: -531.973783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973783 (E_RNA) where: Base-Base interactions energy: -326.358 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.814 local terms energy: -204.802127 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -489.254652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.254652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.254652 (E_RNA) where: Base-Base interactions energy: -289.388 where: short stacking energy: -158.739 Base-Backbone interact. energy: -1.472 local terms energy: -198.395265 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -359.666328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.666328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.666328 (E_RNA) where: Base-Base interactions energy: -188.210 where: short stacking energy: -104.646 Base-Backbone interact. energy: 2.784 local terms energy: -174.239995 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -360.725043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.725043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.725043 (E_RNA) where: Base-Base interactions energy: -180.172 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.183 local terms energy: -180.370298 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -18.099 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -317.672906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.672906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.672906 (E_RNA) where: Base-Base interactions energy: -168.593 where: short stacking energy: -89.545 Base-Backbone interact. energy: -0.038 local terms energy: -149.042285 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -253.791581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.791581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.791581 (E_RNA) where: Base-Base interactions energy: -128.919 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.852 local terms energy: -124.020431 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -195.201863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.201863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.201863 (E_RNA) where: Base-Base interactions energy: -65.123 where: short stacking energy: -60.903 Base-Backbone interact. energy: -2.303 local terms energy: -127.775672 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: 2.170 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -169.484928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.484928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.484928 (E_RNA) where: Base-Base interactions energy: -36.467 where: short stacking energy: -32.833 Base-Backbone interact. energy: -1.100 local terms energy: -131.917629 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: 16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -675.482159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.482159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.482159 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -218.200 Base-Backbone interact. energy: -0.534 local terms energy: -245.582607 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -614.915387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.915387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.915387 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -210.771 Base-Backbone interact. energy: -0.146 local terms energy: -222.420541 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -520.606084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.606084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.606084 (E_RNA) where: Base-Base interactions energy: -301.251 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.963 local terms energy: -218.392186 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -26.731 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: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -480.413925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.413925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.413925 (E_RNA) where: Base-Base interactions energy: -272.898 where: short stacking energy: -151.666 Base-Backbone interact. energy: 0.235 local terms energy: -207.750797 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -44.375 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: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -376.186836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.186836 (E_RNA) where: Base-Base interactions energy: -190.104 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.596 local terms energy: -185.486579 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -27.626 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: 389 Temperature: 1.150000 Total energy: -356.338962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.338962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.338962 (E_RNA) where: Base-Base interactions energy: -195.965 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.554 local terms energy: -159.819762 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -285.287334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.287334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.287334 (E_RNA) where: Base-Base interactions energy: -128.030 where: short stacking energy: -67.892 Base-Backbone interact. energy: -1.398 local terms energy: -155.859040 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -267.379117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.379117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.379117 (E_RNA) where: Base-Base interactions energy: -118.839 where: short stacking energy: -64.901 Base-Backbone interact. energy: 0.149 local terms energy: -148.689448 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -191.359120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.359120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.359120 (E_RNA) where: Base-Base interactions energy: -64.301 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.512 local terms energy: -126.546314 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: 5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -195.457903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.457903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.457903 (E_RNA) where: Base-Base interactions energy: -58.549 where: short stacking energy: -47.244 Base-Backbone interact. energy: -1.858 local terms energy: -135.051330 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -679.208853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.208853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.208853 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -211.159 Base-Backbone interact. energy: 0.782 local terms energy: -247.593162 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -625.414157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.414157 (E_RNA) where: Base-Base interactions energy: -390.412 where: short stacking energy: -189.131 Base-Backbone interact. energy: -0.054 local terms energy: -234.948522 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -501.194269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.194269 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -127.291 Base-Backbone interact. energy: -1.020 local terms energy: -202.559011 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -486.980227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.980227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.980227 (E_RNA) where: Base-Base interactions energy: -286.067 where: short stacking energy: -131.418 Base-Backbone interact. energy: -1.081 local terms energy: -199.832649 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -38.113 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -411.709209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.709209 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.756 local terms energy: -161.071602 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -357.785105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.785105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.785105 (E_RNA) where: Base-Base interactions energy: -179.205 where: short stacking energy: -119.414 Base-Backbone interact. energy: 0.978 local terms energy: -179.557908 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -29.291 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -308.422021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.422021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.422021 (E_RNA) where: Base-Base interactions energy: -155.871 where: short stacking energy: -103.518 Base-Backbone interact. energy: -0.397 local terms energy: -152.154035 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -20.001 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -264.845865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.845865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.845865 (E_RNA) where: Base-Base interactions energy: -124.461 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.367 local terms energy: -140.018197 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -206.571876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.571876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571876 (E_RNA) where: Base-Base interactions energy: -73.805 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.234 local terms energy: -132.532735 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -5.113 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -181.162810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.162810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.162810 (E_RNA) where: Base-Base interactions energy: -57.292 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.131 local terms energy: -123.739882 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: 4.078 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -658.146265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.146265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.146265 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -206.239 Base-Backbone interact. energy: 1.845 local terms energy: -242.768076 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -64.498 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -610.694808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.694808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694808 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -190.598 Base-Backbone interact. energy: -0.231 local terms energy: -228.871623 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -516.478453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.478453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478453 (E_RNA) where: Base-Base interactions energy: -302.120 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.316 local terms energy: -214.041590 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -27.965 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -458.317202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.317202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.317202 (E_RNA) where: Base-Base interactions energy: -259.416 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.720 local terms energy: -198.180911 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -39.657 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -434.633072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.633072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.633072 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -133.087 Base-Backbone interact. energy: 4.675 local terms energy: -179.629515 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -24.104 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: 391 Temperature: 1.150000 Total energy: -337.284262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.284262 (E_RNA) where: Base-Base interactions energy: -170.661 where: short stacking energy: -101.060 Base-Backbone interact. energy: 0.946 local terms energy: -167.569238 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -312.566657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.566657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.566657 (E_RNA) where: Base-Base interactions energy: -159.227 where: short stacking energy: -87.550 Base-Backbone interact. energy: 0.909 local terms energy: -154.249116 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -268.480109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.480109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.480109 (E_RNA) where: Base-Base interactions energy: -114.355 where: short stacking energy: -62.374 Base-Backbone interact. energy: 3.329 local terms energy: -157.453444 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -220.161504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.161504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.161504 (E_RNA) where: Base-Base interactions energy: -84.386 where: short stacking energy: -60.058 Base-Backbone interact. energy: 6.568 local terms energy: -142.343225 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: 6.080 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -190.186083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.186083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.186083 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -44.089 Base-Backbone interact. energy: -0.578 local terms energy: -146.808902 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -669.441049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.441049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.441049 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -202.370 Base-Backbone interact. energy: -1.717 local terms energy: -235.811285 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -32.148 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -625.771780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.771780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.771780 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -195.572 Base-Backbone interact. energy: -0.276 local terms energy: -217.967737 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -59.845 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: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -523.372862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.372862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.372862 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.676 local terms energy: -203.821988 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -45.510 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -477.648721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.648721 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -142.957 Base-Backbone interact. energy: -1.904 local terms energy: -199.439549 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -29.812 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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -422.003757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.003757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.003757 (E_RNA) where: Base-Base interactions energy: -247.046 where: short stacking energy: -121.236 Base-Backbone interact. energy: 1.673 local terms energy: -176.630677 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -351.174434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.174434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.174434 (E_RNA) where: Base-Base interactions energy: -172.205 where: short stacking energy: -112.706 Base-Backbone interact. energy: -2.156 local terms energy: -176.813425 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -28.139 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -298.772280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.772280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.772280 (E_RNA) where: Base-Base interactions energy: -158.426 where: short stacking energy: -92.238 Base-Backbone interact. energy: -1.183 local terms energy: -139.163435 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -296.610113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.610113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.610113 (E_RNA) where: Base-Base interactions energy: -150.912 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.419 local terms energy: -145.278260 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -14.962 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -175.200996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.200996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.200996 (E_RNA) where: Base-Base interactions energy: -58.132 where: short stacking energy: -50.329 Base-Backbone interact. energy: -1.375 local terms energy: -115.693689 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: 12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -196.281832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.281832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.281832 (E_RNA) where: Base-Base interactions energy: -47.625 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.447 local terms energy: -148.209642 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -656.855714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.855714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.855714 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -206.440 Base-Backbone interact. energy: -0.292 local terms energy: -230.492317 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -67.190 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: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -628.592406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.592406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.592406 (E_RNA) where: Base-Base interactions energy: -400.643 where: short stacking energy: -180.568 Base-Backbone interact. energy: -0.360 local terms energy: -227.589404 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -53.290 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -532.112996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.112996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.112996 (E_RNA) where: Base-Base interactions energy: -323.406 where: short stacking energy: -172.111 Base-Backbone interact. energy: -2.270 local terms energy: -206.437177 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -470.637585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.637585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.637585 (E_RNA) where: Base-Base interactions energy: -280.121 where: short stacking energy: -149.160 Base-Backbone interact. energy: -1.158 local terms energy: -189.358015 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -459.208917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.208917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.208917 (E_RNA) where: Base-Base interactions energy: -277.087 where: short stacking energy: -136.677 Base-Backbone interact. energy: 0.409 local terms energy: -182.530678 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -37.143 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -336.477547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.477547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.477547 (E_RNA) where: Base-Base interactions energy: -172.775 where: short stacking energy: -102.876 Base-Backbone interact. energy: 0.980 local terms energy: -164.682037 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -290.078064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.078064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078064 (E_RNA) where: Base-Base interactions energy: -133.555 where: short stacking energy: -85.051 Base-Backbone interact. energy: 0.367 local terms energy: -156.889783 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -17.568 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -218.779285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.779285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.779285 (E_RNA) where: Base-Base interactions energy: -78.027 where: short stacking energy: -59.294 Base-Backbone interact. energy: -0.335 local terms energy: -140.417312 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -274.486819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.486819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.486819 (E_RNA) where: Base-Base interactions energy: -116.315 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.192 local terms energy: -157.978987 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -185.383167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.383167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.383167 (E_RNA) where: Base-Base interactions energy: -61.711 where: short stacking energy: -58.353 Base-Backbone interact. energy: 1.587 local terms energy: -125.259013 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: 4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -667.964371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.964371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.964371 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -206.304 Base-Backbone interact. energy: 0.098 local terms energy: -255.110007 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -71.418 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -626.313049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.313049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.313049 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -181.842 Base-Backbone interact. energy: -0.366 local terms energy: -236.464854 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -501.107217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.107217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107217 (E_RNA) where: Base-Base interactions energy: -299.963 where: short stacking energy: -163.275 Base-Backbone interact. energy: 0.872 local terms energy: -202.016195 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -414.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.453810 (E_RNA) where: Base-Base interactions energy: -241.352 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.864 local terms energy: -172.238373 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -23.135 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -455.489804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.489804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.489804 (E_RNA) where: Base-Base interactions energy: -262.840 where: short stacking energy: -131.409 Base-Backbone interact. energy: 2.673 local terms energy: -195.322872 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -37.068 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -353.450580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.450580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.450580 (E_RNA) where: Base-Base interactions energy: -202.961 where: short stacking energy: -114.952 Base-Backbone interact. energy: 1.009 local terms energy: -151.497801 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -230.889626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.889626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.889626 (E_RNA) where: Base-Base interactions energy: -87.507 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.914 local terms energy: -142.468175 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -276.146157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.146157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.146157 (E_RNA) where: Base-Base interactions energy: -129.876 where: short stacking energy: -75.034 Base-Backbone interact. energy: -1.193 local terms energy: -145.077668 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -256.707295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.707295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.707295 (E_RNA) where: Base-Base interactions energy: -113.395 where: short stacking energy: -67.471 Base-Backbone interact. energy: -0.775 local terms energy: -142.536922 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -172.963326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.963326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.963326 (E_RNA) where: Base-Base interactions energy: -50.316 where: short stacking energy: -45.088 Base-Backbone interact. energy: 1.583 local terms energy: -124.230486 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: 6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -671.305316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.305316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.305316 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -220.682 Base-Backbone interact. energy: -0.186 local terms energy: -249.440002 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -68.571 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -628.805809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.805809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.805809 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -190.220 Base-Backbone interact. energy: 0.482 local terms energy: -239.032467 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -62.719 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: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -499.288748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.288748 (E_RNA) where: Base-Base interactions energy: -296.754 where: short stacking energy: -164.557 Base-Backbone interact. energy: 0.127 local terms energy: -202.662456 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -40.918 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -457.856200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.856200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.856200 (E_RNA) where: Base-Base interactions energy: -270.087 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.600 local terms energy: -187.169643 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -32.468 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -400.415294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.415294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.415294 (E_RNA) where: Base-Base interactions energy: -221.435 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.325 local terms energy: -178.655303 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -30.989 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -347.052478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.052478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.052478 (E_RNA) where: Base-Base interactions energy: -174.959 where: short stacking energy: -113.126 Base-Backbone interact. energy: 0.504 local terms energy: -172.597606 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -220.739062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.739062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.739062 (E_RNA) where: Base-Base interactions energy: -76.417 where: short stacking energy: -64.014 Base-Backbone interact. energy: -1.926 local terms energy: -142.396031 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -265.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.471150 (E_RNA) where: Base-Base interactions energy: -131.975 where: short stacking energy: -86.793 Base-Backbone interact. energy: 0.231 local terms energy: -133.727268 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -8.530 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: 395 Temperature: 1.300000 Total energy: -265.139219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.139219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.139219 (E_RNA) where: Base-Base interactions energy: -119.564 where: short stacking energy: -73.582 Base-Backbone interact. energy: -1.253 local terms energy: -144.321994 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -229.562470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.562470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.562470 (E_RNA) where: Base-Base interactions energy: -82.754 where: short stacking energy: -59.993 Base-Backbone interact. energy: 2.849 local terms energy: -149.656925 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -698.990696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.990696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.990696 (E_RNA) where: Base-Base interactions energy: -448.823 where: short stacking energy: -224.423 Base-Backbone interact. energy: -0.170 local terms energy: -249.997639 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -70.865 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -611.580062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.580062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.580062 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -184.079 Base-Backbone interact. energy: -0.302 local terms energy: -219.069468 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -30.606 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -503.184397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.184397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.184397 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.690 local terms energy: -200.588098 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -43.913 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: 396 Temperature: 1.050000 Total energy: -507.252540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.252540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.252540 (E_RNA) where: Base-Base interactions energy: -299.038 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.247 local terms energy: -207.968197 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -406.757570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.757570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.757570 (E_RNA) where: Base-Base interactions energy: -227.635 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.322 local terms energy: -178.800109 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -345.573233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.573233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.573233 (E_RNA) where: Base-Base interactions energy: -166.873 where: short stacking energy: -110.072 Base-Backbone interact. energy: 0.282 local terms energy: -178.981769 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -281.894615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.894615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.894615 (E_RNA) where: Base-Base interactions energy: -131.798 where: short stacking energy: -91.183 Base-Backbone interact. energy: -0.194 local terms energy: -149.902683 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -14.616 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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -229.005121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.005121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.005121 (E_RNA) where: Base-Base interactions energy: -89.607 where: short stacking energy: -53.101 Base-Backbone interact. energy: -0.324 local terms energy: -139.074575 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: 1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -280.797398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.797398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.797398 (E_RNA) where: Base-Base interactions energy: -132.857 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.672 local terms energy: -147.268060 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -4.881 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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -186.321728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.321728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.321728 (E_RNA) where: Base-Base interactions energy: -51.742 where: short stacking energy: -51.310 Base-Backbone interact. energy: -0.146 local terms energy: -134.433646 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -692.705769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.705769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.705769 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -217.864 Base-Backbone interact. energy: -0.274 local terms energy: -246.078589 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -72.712 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -618.378040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.378040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.378040 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.846 local terms energy: -225.740356 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -490.125946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.125946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.125946 (E_RNA) where: Base-Base interactions energy: -286.321 where: short stacking energy: -156.852 Base-Backbone interact. energy: -1.126 local terms energy: -202.678884 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -479.653605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.653605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.653605 (E_RNA) where: Base-Base interactions energy: -289.337 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.414 local terms energy: -189.902331 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -34.262 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -408.067478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.067478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.067478 (E_RNA) where: Base-Base interactions energy: -232.776 where: short stacking energy: -134.073 Base-Backbone interact. energy: 1.000 local terms energy: -176.292056 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -364.938528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.938528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.938528 (E_RNA) where: Base-Base interactions energy: -185.820 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.192 local terms energy: -178.926196 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -27.560 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: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -293.517223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.517223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.517223 (E_RNA) where: Base-Base interactions energy: -137.973 where: short stacking energy: -89.402 Base-Backbone interact. energy: -1.412 local terms energy: -154.132932 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -14.717 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -276.263888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.263888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.263888 (E_RNA) where: Base-Base interactions energy: -139.700 where: short stacking energy: -77.665 Base-Backbone interact. energy: -1.390 local terms energy: -135.173342 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -199.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.106568 (E_RNA) where: Base-Base interactions energy: -66.145 where: short stacking energy: -60.780 Base-Backbone interact. energy: 0.903 local terms energy: -133.864791 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -209.960345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.960345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960345 (E_RNA) where: Base-Base interactions energy: -64.271 where: short stacking energy: -34.251 Base-Backbone interact. energy: 2.676 local terms energy: -148.365461 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: 8.248 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -684.209285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.209285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.209285 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -218.274 Base-Backbone interact. energy: 0.975 local terms energy: -253.366712 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -68.289 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -607.939699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939699 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.281 local terms energy: -248.783375 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -487.127451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.127451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.127451 (E_RNA) where: Base-Base interactions energy: -292.925 where: short stacking energy: -175.490 Base-Backbone interact. energy: 1.802 local terms energy: -196.003727 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -446.999628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.999628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.999628 (E_RNA) where: Base-Base interactions energy: -257.381 where: short stacking energy: -137.255 Base-Backbone interact. energy: -0.761 local terms energy: -188.857781 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -342.723180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.723180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.723180 (E_RNA) where: Base-Base interactions energy: -169.501 where: short stacking energy: -106.784 Base-Backbone interact. energy: 1.371 local terms energy: -174.593404 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -370.268292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.268292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.268292 (E_RNA) where: Base-Base interactions energy: -194.523 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.041 local terms energy: -175.704673 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -330.537496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.537496 (E_RNA) where: Base-Base interactions energy: -173.794 where: short stacking energy: -93.056 Base-Backbone interact. energy: 1.035 local terms energy: -157.779159 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -21.514 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -292.980699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.980699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.980699 (E_RNA) where: Base-Base interactions energy: -142.245 where: short stacking energy: -87.611 Base-Backbone interact. energy: 1.721 local terms energy: -152.455965 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -10.552 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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -195.106847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.106847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.106847 (E_RNA) where: Base-Base interactions energy: -69.561 where: short stacking energy: -57.556 Base-Backbone interact. energy: 0.606 local terms energy: -126.152220 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -184.374864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.374864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.374864 (E_RNA) where: Base-Base interactions energy: -57.918 where: short stacking energy: -46.225 Base-Backbone interact. energy: -1.466 local terms energy: -124.990925 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -0.443 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -668.047619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.047619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.047619 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -209.987 Base-Backbone interact. energy: -0.121 local terms energy: -241.299300 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -627.734551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.734551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.734551 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -190.785 Base-Backbone interact. energy: -0.864 local terms energy: -228.221277 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -474.324168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.324168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.324168 (E_RNA) where: Base-Base interactions energy: -272.977 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.325 local terms energy: -201.021899 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -479.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.640205 (E_RNA) where: Base-Base interactions energy: -293.918 where: short stacking energy: -138.863 Base-Backbone interact. energy: 0.506 local terms energy: -186.227928 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -30.128 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -345.629975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.629975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.629975 (E_RNA) where: Base-Base interactions energy: -172.196 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.594 local terms energy: -172.839211 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -18.785 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: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -327.989460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.989460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.989460 (E_RNA) where: Base-Base interactions energy: -182.501 where: short stacking energy: -116.239 Base-Backbone interact. energy: 0.142 local terms energy: -145.630396 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -377.706422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.706422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.706422 (E_RNA) where: Base-Base interactions energy: -198.415 where: short stacking energy: -102.705 Base-Backbone interact. energy: -1.770 local terms energy: -177.521588 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -21.963 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -277.860953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.860953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.860953 (E_RNA) where: Base-Base interactions energy: -136.518 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.746 local terms energy: -140.597110 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -217.005441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.005441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.005441 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -61.767 Base-Backbone interact. energy: 0.133 local terms energy: -140.747619 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -14.577 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: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -181.254227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.254227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.254227 (E_RNA) where: Base-Base interactions energy: -69.156 where: short stacking energy: -67.897 Base-Backbone interact. energy: 0.394 local terms energy: -112.492184 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: 1.806 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: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -676.836264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.836264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.836264 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -208.518 Base-Backbone interact. energy: -0.441 local terms energy: -249.631041 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -64.953 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -604.502642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502642 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.109 local terms energy: -241.111542 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -475.466341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.466341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.466341 (E_RNA) where: Base-Base interactions energy: -282.745 where: short stacking energy: -147.317 Base-Backbone interact. energy: 0.681 local terms energy: -193.402544 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -477.575018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.575018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.575018 (E_RNA) where: Base-Base interactions energy: -277.362 where: short stacking energy: -156.260 Base-Backbone interact. energy: -1.897 local terms energy: -198.316031 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -380.578401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.578401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.578401 (E_RNA) where: Base-Base interactions energy: -197.211 where: short stacking energy: -130.688 Base-Backbone interact. energy: -0.910 local terms energy: -182.457604 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -308.842951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.842951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.842951 (E_RNA) where: Base-Base interactions energy: -140.616 where: short stacking energy: -85.023 Base-Backbone interact. energy: -2.017 local terms energy: -166.210710 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -345.474772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.474772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.474772 (E_RNA) where: Base-Base interactions energy: -194.616 where: short stacking energy: -96.785 Base-Backbone interact. energy: -1.991 local terms energy: -148.867526 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -17.257 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -296.032119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.032119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.032119 (E_RNA) where: Base-Base interactions energy: -137.087 where: short stacking energy: -82.071 Base-Backbone interact. energy: -1.414 local terms energy: -157.531558 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -200.987344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.987344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.987344 (E_RNA) where: Base-Base interactions energy: -64.219 where: short stacking energy: -57.757 Base-Backbone interact. energy: -0.484 local terms energy: -136.284707 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: 7.094 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -206.883326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.883326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.883326 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -55.601 Base-Backbone interact. energy: -0.632 local terms energy: -143.345221 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -8.038 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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -679.195270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.195270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.195270 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -215.316 Base-Backbone interact. energy: -0.325 local terms energy: -246.318532 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -603.205717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.205717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205717 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -194.278 Base-Backbone interact. energy: -0.057 local terms energy: -228.630190 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -480.096425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.096425 (E_RNA) where: Base-Base interactions energy: -293.572 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.893 local terms energy: -185.630922 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -464.771115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.771115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.771115 (E_RNA) where: Base-Base interactions energy: -269.002 where: short stacking energy: -132.251 Base-Backbone interact. energy: 1.191 local terms energy: -196.960107 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -370.054866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.054866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.054866 (E_RNA) where: Base-Base interactions energy: -181.882 where: short stacking energy: -115.268 Base-Backbone interact. energy: 0.629 local terms energy: -188.801725 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -311.880088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.880088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.880088 (E_RNA) where: Base-Base interactions energy: -138.191 where: short stacking energy: -87.783 Base-Backbone interact. energy: -0.436 local terms energy: -173.252825 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -5.079 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -308.994442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.994442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.994442 (E_RNA) where: Base-Base interactions energy: -164.957 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.569 local terms energy: -143.468721 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -26.503 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -288.972239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.972239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.972239 (E_RNA) where: Base-Base interactions energy: -140.384 where: short stacking energy: -94.272 Base-Backbone interact. energy: -0.535 local terms energy: -148.052631 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -224.836271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.836271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.836271 (E_RNA) where: Base-Base interactions energy: -79.311 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.434 local terms energy: -145.091063 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -191.700062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.700062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.700062 (E_RNA) where: Base-Base interactions energy: -64.040 where: short stacking energy: -43.899 Base-Backbone interact. energy: -0.653 local terms energy: -127.007540 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -673.877285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.877285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.877285 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -216.780 Base-Backbone interact. energy: -0.252 local terms energy: -241.063364 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -611.754151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.754151 (E_RNA) where: Base-Base interactions energy: -385.130 where: short stacking energy: -188.997 Base-Backbone interact. energy: 2.761 local terms energy: -229.385226 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -502.464161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.464161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.464161 (E_RNA) where: Base-Base interactions energy: -304.238 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.238 local terms energy: -197.987477 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -467.938430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.938430 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.248 local terms energy: -196.874729 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -378.368811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.368811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.368811 (E_RNA) where: Base-Base interactions energy: -202.109 where: short stacking energy: -116.338 Base-Backbone interact. energy: -1.472 local terms energy: -174.788564 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -29.439 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -315.191108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.191108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191108 (E_RNA) where: Base-Base interactions energy: -138.013 where: short stacking energy: -88.671 Base-Backbone interact. energy: -0.891 local terms energy: -176.287375 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -22.217 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -319.851593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.851593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.851593 (E_RNA) where: Base-Base interactions energy: -181.848 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.619 local terms energy: -137.385268 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -288.146947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.146947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.146947 (E_RNA) where: Base-Base interactions energy: -161.840 where: short stacking energy: -87.542 Base-Backbone interact. energy: 1.830 local terms energy: -128.137458 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -192.588447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.588447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.588447 (E_RNA) where: Base-Base interactions energy: -69.583 where: short stacking energy: -60.426 Base-Backbone interact. energy: -0.013 local terms energy: -122.991875 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -16.853 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: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -185.509857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.509857 (E_RNA) where: Base-Base interactions energy: -48.184 where: short stacking energy: -46.953 Base-Backbone interact. energy: -1.111 local terms energy: -136.215041 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -675.730829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.730829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.730829 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -226.028 Base-Backbone interact. energy: -0.557 local terms energy: -236.606703 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -66.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -615.663450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.663450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.663450 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -186.469 Base-Backbone interact. energy: -0.039 local terms energy: -229.950706 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -567.349362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349362 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.192 local terms energy: -217.519351 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -466.820159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.820159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820159 (E_RNA) where: Base-Base interactions energy: -268.088 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.655 local terms energy: -198.077562 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -358.851351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.851351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.851351 (E_RNA) where: Base-Base interactions energy: -173.239 where: short stacking energy: -114.216 Base-Backbone interact. energy: 1.601 local terms energy: -187.213312 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -297.563770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.563770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.563770 (E_RNA) where: Base-Base interactions energy: -140.785 where: short stacking energy: -86.511 Base-Backbone interact. energy: -1.531 local terms energy: -155.248465 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -303.236765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.236765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.236765 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -66.798 Base-Backbone interact. energy: -0.917 local terms energy: -151.444412 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -201.444191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.444191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.444191 (E_RNA) where: Base-Base interactions energy: -63.062 where: short stacking energy: -49.351 Base-Backbone interact. energy: 0.041 local terms energy: -138.423714 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -0.564 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -278.186289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.186289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.186289 (E_RNA) where: Base-Base interactions energy: -124.197 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.356 local terms energy: -153.632590 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -14.377 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -198.649995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.649995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.649995 (E_RNA) where: Base-Base interactions energy: -63.182 where: short stacking energy: -52.308 Base-Backbone interact. energy: -0.307 local terms energy: -135.161501 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: 3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -676.184573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.184573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.184573 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -208.582 Base-Backbone interact. energy: -0.099 local terms energy: -235.858763 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -68.782 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -605.361084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361084 (E_RNA) where: Base-Base interactions energy: -370.385 where: short stacking energy: -196.111 Base-Backbone interact. energy: -0.521 local terms energy: -234.454576 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -59.462 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -569.712506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.712506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712506 (E_RNA) where: Base-Base interactions energy: -347.491 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.392 local terms energy: -221.829538 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -28.505 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: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -483.593235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.593235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593235 (E_RNA) where: Base-Base interactions energy: -288.648 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.387 local terms energy: -194.558015 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -372.687644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.687644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.687644 (E_RNA) where: Base-Base interactions energy: -193.645 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.729 local terms energy: -178.313303 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -323.553914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.553914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.553914 (E_RNA) where: Base-Base interactions energy: -163.930 where: short stacking energy: -99.749 Base-Backbone interact. energy: -0.411 local terms energy: -159.213567 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -16.991 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -282.972373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.972373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.972373 (E_RNA) where: Base-Base interactions energy: -136.758 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.826 local terms energy: -145.387910 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -203.025134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.025134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.025134 (E_RNA) where: Base-Base interactions energy: -70.821 where: short stacking energy: -64.085 Base-Backbone interact. energy: 3.476 local terms energy: -135.679425 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -261.376170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.376170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.376170 (E_RNA) where: Base-Base interactions energy: -109.838 where: short stacking energy: -62.081 Base-Backbone interact. energy: -0.903 local terms energy: -150.635951 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -1.306 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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -174.814854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.814854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.814854 (E_RNA) where: Base-Base interactions energy: -48.684 where: short stacking energy: -44.442 Base-Backbone interact. energy: -0.294 local terms energy: -125.836905 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: 2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -690.606918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.606918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.606918 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -220.148 Base-Backbone interact. energy: -0.198 local terms energy: -244.997818 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -72.070 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -588.244813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.244813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244813 (E_RNA) where: Base-Base interactions energy: -361.186 where: short stacking energy: -186.898 Base-Backbone interact. energy: -1.105 local terms energy: -225.953625 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -611.864245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.864245 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -186.781 Base-Backbone interact. energy: -1.431 local terms energy: -229.109523 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -33.619 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: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -449.510359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.510359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510359 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -144.180 Base-Backbone interact. energy: -1.288 local terms energy: -194.241839 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -32.090 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: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -367.564185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.564185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.564185 (E_RNA) where: Base-Base interactions energy: -185.681 where: short stacking energy: -111.816 Base-Backbone interact. energy: 0.744 local terms energy: -182.627366 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -20.960 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -325.129654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.129654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.129654 (E_RNA) where: Base-Base interactions energy: -149.598 where: short stacking energy: -93.707 Base-Backbone interact. energy: -3.319 local terms energy: -172.212536 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -17.869 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -308.365763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.365763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.365763 (E_RNA) where: Base-Base interactions energy: -156.646 where: short stacking energy: -96.257 Base-Backbone interact. energy: -1.661 local terms energy: -150.058386 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -6.538 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -297.112778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.112778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.112778 (E_RNA) where: Base-Base interactions energy: -143.408 where: short stacking energy: -78.275 Base-Backbone interact. energy: -1.205 local terms energy: -152.499199 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -6.640 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -186.699265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.699265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.699265 (E_RNA) where: Base-Base interactions energy: -60.377 where: short stacking energy: -56.922 Base-Backbone interact. energy: -1.610 local terms energy: -124.711319 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -173.179452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.179452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.179452 (E_RNA) where: Base-Base interactions energy: -58.620 where: short stacking energy: -44.667 Base-Backbone interact. energy: -0.416 local terms energy: -114.142877 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -694.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.555938 (E_RNA) where: Base-Base interactions energy: -443.876 where: short stacking energy: -219.129 Base-Backbone interact. energy: 2.103 local terms energy: -252.782843 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -70.587 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -616.207708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.207708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.207708 (E_RNA) where: Base-Base interactions energy: -375.399 where: short stacking energy: -180.900 Base-Backbone interact. energy: -0.900 local terms energy: -239.908561 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -34.742 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: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -618.517913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.517913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.517913 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.128 local terms energy: -239.572555 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -34.960 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -446.016411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016411 (E_RNA) where: Base-Base interactions energy: -252.930 where: short stacking energy: -127.961 Base-Backbone interact. energy: -1.334 local terms energy: -191.752282 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -32.653 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: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -342.326346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.326346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.326346 (E_RNA) where: Base-Base interactions energy: -173.621 where: short stacking energy: -112.207 Base-Backbone interact. energy: -1.545 local terms energy: -167.159477 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -331.254976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.254976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.254976 (E_RNA) where: Base-Base interactions energy: -166.873 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.381 local terms energy: -164.001014 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -19.160 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -305.975563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.975563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.975563 (E_RNA) where: Base-Base interactions energy: -153.529 where: short stacking energy: -90.237 Base-Backbone interact. energy: -2.140 local terms energy: -150.306177 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -272.469547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.469547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.469547 (E_RNA) where: Base-Base interactions energy: -112.670 where: short stacking energy: -73.438 Base-Backbone interact. energy: 0.207 local terms energy: -160.007027 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -189.345735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.345735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.345735 (E_RNA) where: Base-Base interactions energy: -41.397 where: short stacking energy: -39.675 Base-Backbone interact. energy: -0.376 local terms energy: -147.572028 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -180.045035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.045035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.045035 (E_RNA) where: Base-Base interactions energy: -65.679 where: short stacking energy: -53.051 Base-Backbone interact. energy: -1.206 local terms energy: -113.159834 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -674.071032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.071032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.071032 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -222.702 Base-Backbone interact. energy: -0.187 local terms energy: -235.523694 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -70.003 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -610.290793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.290793 (E_RNA) where: Base-Base interactions energy: -366.046 where: short stacking energy: -199.747 Base-Backbone interact. energy: -1.210 local terms energy: -243.034747 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -609.040670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.040670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040670 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -194.784 Base-Backbone interact. energy: -1.197 local terms energy: -232.434420 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -63.033 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: 407 Temperature: 1.050000 Total energy: -475.583791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.583791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.583791 (E_RNA) where: Base-Base interactions energy: -260.051 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.573 local terms energy: -214.959523 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -363.866557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.866557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.866557 (E_RNA) where: Base-Base interactions energy: -195.572 where: short stacking energy: -121.172 Base-Backbone interact. energy: -0.762 local terms energy: -167.532513 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -24.736 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -321.613196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.613196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.613196 (E_RNA) where: Base-Base interactions energy: -160.183 where: short stacking energy: -116.537 Base-Backbone interact. energy: 1.001 local terms energy: -162.430308 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -294.260645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.260645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.260645 (E_RNA) where: Base-Base interactions energy: -145.052 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.590 local terms energy: -148.618062 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -4.387 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: 407 Temperature: 1.250000 Total energy: -286.815611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.815611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.815611 (E_RNA) where: Base-Base interactions energy: -141.432 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.657 local terms energy: -144.726462 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -14.174 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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -205.311404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.311404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.311404 (E_RNA) where: Base-Base interactions energy: -88.914 where: short stacking energy: -82.654 Base-Backbone interact. energy: 7.419 local terms energy: -123.816228 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -185.295724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.295724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.295724 (E_RNA) where: Base-Base interactions energy: -59.991 where: short stacking energy: -57.418 Base-Backbone interact. energy: -0.664 local terms energy: -124.640593 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -681.293362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.293362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.293362 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -214.478 Base-Backbone interact. energy: 0.657 local terms energy: -249.189234 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -607.971755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.971755 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.779 local terms energy: -231.871968 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -50.623 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -598.641627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641627 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -186.368 Base-Backbone interact. energy: -0.330 local terms energy: -226.005644 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -469.385834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.385834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.385834 (E_RNA) where: Base-Base interactions energy: -278.745 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.153 local terms energy: -190.487296 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -369.075548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.075548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.075548 (E_RNA) where: Base-Base interactions energy: -191.726 where: short stacking energy: -107.072 Base-Backbone interact. energy: 1.902 local terms energy: -179.251646 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -22.210 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -317.602903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.602903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.602903 (E_RNA) where: Base-Base interactions energy: -159.434 where: short stacking energy: -97.541 Base-Backbone interact. energy: 2.859 local terms energy: -161.028401 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -317.584675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.584675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.584675 (E_RNA) where: Base-Base interactions energy: -165.297 where: short stacking energy: -79.218 Base-Backbone interact. energy: -3.045 local terms energy: -149.242118 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -293.585124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.585124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.585124 (E_RNA) where: Base-Base interactions energy: -137.706 where: short stacking energy: -89.021 Base-Backbone interact. energy: 0.166 local terms energy: -156.045028 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -200.407373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.407373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.407373 (E_RNA) where: Base-Base interactions energy: -58.102 where: short stacking energy: -56.898 Base-Backbone interact. energy: 1.595 local terms energy: -143.900009 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -187.277646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.277646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.277646 (E_RNA) where: Base-Base interactions energy: -70.204 where: short stacking energy: -66.304 Base-Backbone interact. energy: 0.556 local terms energy: -117.629014 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -686.898140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.898140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.898140 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -219.293 Base-Backbone interact. energy: 1.267 local terms energy: -240.436211 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -607.098335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.098335 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -188.790 Base-Backbone interact. energy: -0.077 local terms energy: -230.103968 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -600.641997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641997 (E_RNA) where: Base-Base interactions energy: -379.821 where: short stacking energy: -179.743 Base-Backbone interact. energy: 0.082 local terms energy: -220.903111 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -33.997 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -477.784819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.784819 (E_RNA) where: Base-Base interactions energy: -272.122 where: short stacking energy: -128.313 Base-Backbone interact. energy: -1.383 local terms energy: -204.279351 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -395.955802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.955802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.955802 (E_RNA) where: Base-Base interactions energy: -202.366 where: short stacking energy: -107.079 Base-Backbone interact. energy: -0.301 local terms energy: -193.288813 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -310.390849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.390849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.390849 (E_RNA) where: Base-Base interactions energy: -153.246 where: short stacking energy: -92.288 Base-Backbone interact. energy: -1.382 local terms energy: -155.762844 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -283.925645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.925645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.925645 (E_RNA) where: Base-Base interactions energy: -128.678 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.644 local terms energy: -154.603163 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -284.019004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.019004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.019004 (E_RNA) where: Base-Base interactions energy: -135.059 where: short stacking energy: -79.130 Base-Backbone interact. energy: 1.743 local terms energy: -150.703130 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -202.788152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.788152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.788152 (E_RNA) where: Base-Base interactions energy: -55.740 where: short stacking energy: -53.476 Base-Backbone interact. energy: -0.439 local terms energy: -146.608835 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -20.799 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -184.911256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.911256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.911256 (E_RNA) where: Base-Base interactions energy: -47.128 where: short stacking energy: -46.624 Base-Backbone interact. energy: -1.135 local terms energy: -136.648076 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -683.396389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.396389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.396389 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -215.718 Base-Backbone interact. energy: 1.423 local terms energy: -256.313730 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -70.999 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -590.479190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.479190 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -186.207 Base-Backbone interact. energy: -0.060 local terms energy: -218.050415 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -499.988833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.988833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.988833 (E_RNA) where: Base-Base interactions energy: -292.336 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.154 local terms energy: -207.499097 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -41.295 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -541.453028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.453028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453028 (E_RNA) where: Base-Base interactions energy: -344.868 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.303 local terms energy: -196.282602 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -405.339215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.339215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.339215 (E_RNA) where: Base-Base interactions energy: -225.302 where: short stacking energy: -119.991 Base-Backbone interact. energy: 0.189 local terms energy: -180.226716 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -310.646415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.646415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.646415 (E_RNA) where: Base-Base interactions energy: -146.163 where: short stacking energy: -86.138 Base-Backbone interact. energy: 0.765 local terms energy: -165.248570 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -314.545621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.545621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.545621 (E_RNA) where: Base-Base interactions energy: -171.933 where: short stacking energy: -105.895 Base-Backbone interact. energy: 0.696 local terms energy: -143.308480 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -15.497 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: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -272.616308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.616308 (E_RNA) where: Base-Base interactions energy: -122.013 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.705 local terms energy: -149.898779 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -192.105132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.105132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.105132 (E_RNA) where: Base-Base interactions energy: -67.356 where: short stacking energy: -57.912 Base-Backbone interact. energy: 1.590 local terms energy: -126.338465 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -172.874460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.874460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.874460 (E_RNA) where: Base-Base interactions energy: -49.634 where: short stacking energy: -48.650 Base-Backbone interact. energy: 0.200 local terms energy: -123.440993 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -668.756728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.756728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.756728 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -219.464 Base-Backbone interact. energy: -0.984 local terms energy: -236.470591 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -597.382832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382832 (E_RNA) where: Base-Base interactions energy: -363.979 where: short stacking energy: -187.473 Base-Backbone interact. energy: -0.647 local terms energy: -232.756163 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -29.754 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -491.934557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.934557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.934557 (E_RNA) where: Base-Base interactions energy: -295.993 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.160 local terms energy: -195.781599 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -39.566 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -549.658567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658567 (E_RNA) where: Base-Base interactions energy: -340.803 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.765 local terms energy: -208.090206 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -24.961 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: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -403.585481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.585481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.585481 (E_RNA) where: Base-Base interactions energy: -212.170 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.415 local terms energy: -191.000735 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -31.081 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -359.936090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.936090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.936090 (E_RNA) where: Base-Base interactions energy: -183.350 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.446 local terms energy: -176.140855 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -24.258 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -301.300867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.300867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.300867 (E_RNA) where: Base-Base interactions energy: -140.023 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.262 local terms energy: -161.015752 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -16.820 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -273.701943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.701943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.701943 (E_RNA) where: Base-Base interactions energy: -129.500 where: short stacking energy: -68.820 Base-Backbone interact. energy: -1.514 local terms energy: -142.687998 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -209.201542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.201542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.201542 (E_RNA) where: Base-Base interactions energy: -71.911 where: short stacking energy: -67.524 Base-Backbone interact. energy: 0.650 local terms energy: -137.941329 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: 0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -194.061973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.061973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.061973 (E_RNA) where: Base-Base interactions energy: -61.498 where: short stacking energy: -59.453 Base-Backbone interact. energy: 4.031 local terms energy: -136.595137 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -618.075938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.075938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.075938 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -193.161 Base-Backbone interact. energy: -1.067 local terms energy: -228.728324 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -34.445 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -652.113989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.113989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.113989 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -200.804 Base-Backbone interact. energy: -0.437 local terms energy: -240.061982 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -69.665 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: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -573.563961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563961 (E_RNA) where: Base-Base interactions energy: -358.235 where: short stacking energy: -174.407 Base-Backbone interact. energy: 0.318 local terms energy: -215.647045 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -45.351 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: 412 Temperature: 1.050000 Total energy: -443.757587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.757587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.757587 (E_RNA) where: Base-Base interactions energy: -253.715 where: short stacking energy: -131.249 Base-Backbone interact. energy: 0.781 local terms energy: -190.823937 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -395.512630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.512630 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -117.739 Base-Backbone interact. energy: -1.534 local terms energy: -182.945482 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -29.756 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -325.092891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.092891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.092891 (E_RNA) where: Base-Base interactions energy: -185.161 where: short stacking energy: -81.097 Base-Backbone interact. energy: -2.401 local terms energy: -137.531761 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -300.766850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.766850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.766850 (E_RNA) where: Base-Base interactions energy: -160.733 where: short stacking energy: -84.796 Base-Backbone interact. energy: 1.196 local terms energy: -141.229438 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -6.514 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -314.808895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.808895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.808895 (E_RNA) where: Base-Base interactions energy: -155.025 where: short stacking energy: -103.831 Base-Backbone interact. energy: 2.307 local terms energy: -162.091341 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -191.621869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.621869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.621869 (E_RNA) where: Base-Base interactions energy: -54.284 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.911 local terms energy: -136.427437 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -179.392596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.392596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.392596 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -57.097 Base-Backbone interact. energy: -1.525 local terms energy: -115.105285 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: 4.712 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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.660380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.660380 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -192.913 Base-Backbone interact. energy: 1.490 local terms energy: -234.755446 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -59.798 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -658.409362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.409362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.409362 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -214.165 Base-Backbone interact. energy: -0.050 local terms energy: -245.868868 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -590.300485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300485 (E_RNA) where: Base-Base interactions energy: -356.822 where: short stacking energy: -184.296 Base-Backbone interact. energy: 0.372 local terms energy: -233.850641 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -449.286503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.286503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.286503 (E_RNA) where: Base-Base interactions energy: -264.034 where: short stacking energy: -135.384 Base-Backbone interact. energy: 2.668 local terms energy: -187.921332 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -370.974852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.974852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974852 (E_RNA) where: Base-Base interactions energy: -203.464 where: short stacking energy: -110.683 Base-Backbone interact. energy: -0.996 local terms energy: -166.514931 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -361.402279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.402279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.402279 (E_RNA) where: Base-Base interactions energy: -204.260 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.152 local terms energy: -156.989599 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -21.093 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -303.722020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.722020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.722020 (E_RNA) where: Base-Base interactions energy: -143.632 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.774 local terms energy: -159.315925 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -301.532627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.532627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.532627 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -79.571 Base-Backbone interact. energy: -1.053 local terms energy: -149.736497 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -6.944 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: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -204.171318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.171318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.171318 (E_RNA) where: Base-Base interactions energy: -68.032 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.876 local terms energy: -135.263615 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -8.734 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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -196.097401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.097401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.097401 (E_RNA) where: Base-Base interactions energy: -65.322 where: short stacking energy: -53.645 Base-Backbone interact. energy: -0.631 local terms energy: -130.144257 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -671.111192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.111192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.111192 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -211.580 Base-Backbone interact. energy: -0.426 local terms energy: -245.581761 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -64.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -617.603663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.603663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.603663 (E_RNA) where: Base-Base interactions energy: -388.623 where: short stacking energy: -194.319 Base-Backbone interact. energy: -0.244 local terms energy: -228.736408 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -590.476669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.476669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476669 (E_RNA) where: Base-Base interactions energy: -370.625 where: short stacking energy: -188.544 Base-Backbone interact. energy: -0.783 local terms energy: -219.068192 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -501.179504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.179504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.179504 (E_RNA) where: Base-Base interactions energy: -302.594 where: short stacking energy: -146.301 Base-Backbone interact. energy: 0.317 local terms energy: -198.902111 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -404.007863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.007863 (E_RNA) where: Base-Base interactions energy: -223.510 where: short stacking energy: -120.577 Base-Backbone interact. energy: -2.420 local terms energy: -178.077944 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -362.287695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.287695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.287695 (E_RNA) where: Base-Base interactions energy: -200.809 where: short stacking energy: -103.553 Base-Backbone interact. energy: -1.114 local terms energy: -160.364528 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -293.331315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.331315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.331315 (E_RNA) where: Base-Base interactions energy: -132.737 where: short stacking energy: -84.147 Base-Backbone interact. energy: -0.741 local terms energy: -159.853103 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -11.717 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -290.565144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.565144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.565144 (E_RNA) where: Base-Base interactions energy: -121.214 where: short stacking energy: -62.886 Base-Backbone interact. energy: -2.587 local terms energy: -166.764264 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -195.437247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.437247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.437247 (E_RNA) where: Base-Base interactions energy: -61.496 where: short stacking energy: -59.290 Base-Backbone interact. energy: -1.837 local terms energy: -132.104384 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: 5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -194.091654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.091654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.091654 (E_RNA) where: Base-Base interactions energy: -70.848 where: short stacking energy: -48.447 Base-Backbone interact. energy: -0.506 local terms energy: -122.737488 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: 5.697 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: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -657.256625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.256625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.256625 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -197.010 Base-Backbone interact. energy: -0.564 local terms energy: -242.000237 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -62.757 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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -613.496464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.496464 (E_RNA) where: Base-Base interactions energy: -383.384 where: short stacking energy: -196.808 Base-Backbone interact. energy: -1.052 local terms energy: -229.061188 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -57.784 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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -585.918670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.918670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918670 (E_RNA) where: Base-Base interactions energy: -354.502 where: short stacking energy: -180.417 Base-Backbone interact. energy: 0.611 local terms energy: -232.028137 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -33.470 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: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -420.028371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.028371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.028371 (E_RNA) where: Base-Base interactions energy: -225.060 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.452 local terms energy: -194.516999 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -478.438852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.438852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.438852 (E_RNA) where: Base-Base interactions energy: -275.172 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.647 local terms energy: -202.620562 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -43.556 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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -367.597717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.597717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.597717 (E_RNA) where: Base-Base interactions energy: -195.564 where: short stacking energy: -119.315 Base-Backbone interact. energy: -0.078 local terms energy: -171.955497 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -337.864277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.864277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.864277 (E_RNA) where: Base-Base interactions energy: -177.789 where: short stacking energy: -93.468 Base-Backbone interact. energy: -1.281 local terms energy: -158.794929 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -14.869 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -283.948497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.948497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.948497 (E_RNA) where: Base-Base interactions energy: -143.897 where: short stacking energy: -81.957 Base-Backbone interact. energy: -0.169 local terms energy: -139.882648 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -7.657 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -215.558917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.558917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.558917 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.702 local terms energy: -140.737843 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: 3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -193.744417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.744417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.744417 (E_RNA) where: Base-Base interactions energy: -48.662 where: short stacking energy: -46.883 Base-Backbone interact. energy: 3.580 local terms energy: -148.662326 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -664.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.272663 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -210.553 Base-Backbone interact. energy: -0.076 local terms energy: -238.355905 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -600.677885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.677885 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -188.598 Base-Backbone interact. energy: 1.057 local terms energy: -229.872351 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -29.711 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: 416 Temperature: 1.000000 Total energy: -567.517606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.517606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517606 (E_RNA) where: Base-Base interactions energy: -349.015 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.947 local terms energy: -217.555413 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -441.680830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.680830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.680830 (E_RNA) where: Base-Base interactions energy: -242.364 where: short stacking energy: -138.921 Base-Backbone interact. energy: -1.167 local terms energy: -198.150299 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -429.641946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.641946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.641946 (E_RNA) where: Base-Base interactions energy: -239.630 where: short stacking energy: -131.767 Base-Backbone interact. energy: -0.550 local terms energy: -189.462100 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -360.448700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.448700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.448700 (E_RNA) where: Base-Base interactions energy: -180.915 where: short stacking energy: -110.098 Base-Backbone interact. energy: 0.294 local terms energy: -179.828198 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -19.816 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -347.783273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.783273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.783273 (E_RNA) where: Base-Base interactions energy: -192.466 where: short stacking energy: -106.135 Base-Backbone interact. energy: 0.154 local terms energy: -155.470821 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -15.895 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -278.118177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.118177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.118177 (E_RNA) where: Base-Base interactions energy: -140.778 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.450 local terms energy: -136.890076 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -195.450452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.450452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450452 (E_RNA) where: Base-Base interactions energy: -52.406 where: short stacking energy: -51.750 Base-Backbone interact. energy: 0.364 local terms energy: -143.407876 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -173.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.615405 (E_RNA) where: Base-Base interactions energy: -48.167 where: short stacking energy: -44.929 Base-Backbone interact. energy: -0.476 local terms energy: -124.971848 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: 5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -652.619544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.619544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.619544 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -202.238 Base-Backbone interact. energy: 0.845 local terms energy: -234.873151 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -599.967626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.967626 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -193.076 Base-Backbone interact. energy: 0.000 local terms energy: -220.130635 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -549.288157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.288157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288157 (E_RNA) where: Base-Base interactions energy: -329.595 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.242 local terms energy: -219.450866 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -47.899 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -464.732641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.732641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.732641 (E_RNA) where: Base-Base interactions energy: -280.344 where: short stacking energy: -141.217 Base-Backbone interact. energy: -1.183 local terms energy: -183.206172 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -27.554 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: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -376.737947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.737947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.737947 (E_RNA) where: Base-Base interactions energy: -202.275 where: short stacking energy: -132.290 Base-Backbone interact. energy: -1.063 local terms energy: -173.400323 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -402.161751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.161751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.161751 (E_RNA) where: Base-Base interactions energy: -226.263 where: short stacking energy: -118.882 Base-Backbone interact. energy: 1.430 local terms energy: -177.328971 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -301.413128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.413128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.413128 (E_RNA) where: Base-Base interactions energy: -149.469 where: short stacking energy: -89.445 Base-Backbone interact. energy: 0.325 local terms energy: -152.269148 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -266.929302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.929302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.929302 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -80.663 Base-Backbone interact. energy: -1.937 local terms energy: -129.218752 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: 0.486 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -208.980714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.980714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.980714 (E_RNA) where: Base-Base interactions energy: -59.083 where: short stacking energy: -58.491 Base-Backbone interact. energy: -4.048 local terms energy: -145.849232 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -180.661149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.661149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.661149 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -38.837 Base-Backbone interact. energy: 1.414 local terms energy: -131.812580 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: 4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -672.228170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.228170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.228170 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -204.209 Base-Backbone interact. energy: -0.121 local terms energy: -246.552960 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -624.497606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.497606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.497606 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -191.525 Base-Backbone interact. energy: 0.292 local terms energy: -222.313466 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -543.302798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.302798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302798 (E_RNA) where: Base-Base interactions energy: -340.292 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.725 local terms energy: -202.285757 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -482.159068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.159068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.159068 (E_RNA) where: Base-Base interactions energy: -288.104 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.949 local terms energy: -193.106654 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -26.602 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -362.327293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.327293 (E_RNA) where: Base-Base interactions energy: -198.066 where: short stacking energy: -92.745 Base-Backbone interact. energy: -1.833 local terms energy: -162.427742 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -10.988 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: 418 Temperature: 1.150000 Total energy: -359.079440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.079440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.079440 (E_RNA) where: Base-Base interactions energy: -182.382 where: short stacking energy: -107.289 Base-Backbone interact. energy: 0.287 local terms energy: -176.984178 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -294.420706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.420706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.420706 (E_RNA) where: Base-Base interactions energy: -136.502 where: short stacking energy: -86.092 Base-Backbone interact. energy: 3.270 local terms energy: -161.188304 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -300.301942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.301942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.301942 (E_RNA) where: Base-Base interactions energy: -151.602 where: short stacking energy: -71.712 Base-Backbone interact. energy: 0.488 local terms energy: -149.187586 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -192.337742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.337742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.337742 (E_RNA) where: Base-Base interactions energy: -51.893 where: short stacking energy: -43.785 Base-Backbone interact. energy: 0.047 local terms energy: -140.491148 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -5.532 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: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -179.550236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.550236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.550236 (E_RNA) where: Base-Base interactions energy: -60.721 where: short stacking energy: -52.645 Base-Backbone interact. energy: 0.461 local terms energy: -119.289650 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -10.164 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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -659.506643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.506643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.506643 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -211.318 Base-Backbone interact. energy: -0.111 local terms energy: -238.335054 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -600.805315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.805315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805315 (E_RNA) where: Base-Base interactions energy: -382.964 where: short stacking energy: -188.020 Base-Backbone interact. energy: -0.735 local terms energy: -217.106329 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -532.349383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.349383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.349383 (E_RNA) where: Base-Base interactions energy: -336.332 where: short stacking energy: -146.264 Base-Backbone interact. energy: -1.146 local terms energy: -194.871310 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -488.675298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.675298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.675298 (E_RNA) where: Base-Base interactions energy: -286.980 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.084 local terms energy: -201.610616 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -327.073190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.073190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.073190 (E_RNA) where: Base-Base interactions energy: -155.752 where: short stacking energy: -100.779 Base-Backbone interact. energy: -0.209 local terms energy: -171.111739 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -380.856333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.856333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.856333 (E_RNA) where: Base-Base interactions energy: -193.624 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.360 local terms energy: -186.873287 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -28.811 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -290.915201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.915201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.915201 (E_RNA) where: Base-Base interactions energy: -136.310 where: short stacking energy: -82.822 Base-Backbone interact. energy: -1.126 local terms energy: -153.479638 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -7.460 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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -289.842615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.842615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.842615 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -62.127 Base-Backbone interact. energy: -0.850 local terms energy: -159.074849 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -11.230 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: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -191.264332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.264332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.264332 (E_RNA) where: Base-Base interactions energy: -46.696 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.315 local terms energy: -144.253944 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: 1.533 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -194.567628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.567628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.567628 (E_RNA) where: Base-Base interactions energy: -63.895 where: short stacking energy: -55.092 Base-Backbone interact. energy: -0.490 local terms energy: -130.182356 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: 2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -674.459170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.459170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.459170 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -203.694 Base-Backbone interact. energy: -0.285 local terms energy: -240.652882 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -595.889359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889359 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -187.537 Base-Backbone interact. energy: 0.093 local terms energy: -210.855823 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -56.297 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: 420 Temperature: 1.000000 Total energy: -533.762550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762550 (E_RNA) where: Base-Base interactions energy: -326.491 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.762 local terms energy: -206.510049 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -47.505 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -468.507324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.507324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.507324 (E_RNA) where: Base-Base interactions energy: -287.490 where: short stacking energy: -138.920 Base-Backbone interact. energy: 1.140 local terms energy: -182.156695 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -327.553392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.553392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.553392 (E_RNA) where: Base-Base interactions energy: -155.504 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.269 local terms energy: -171.780218 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -334.053342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.053342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.053342 (E_RNA) where: Base-Base interactions energy: -177.037 where: short stacking energy: -103.203 Base-Backbone interact. energy: -0.564 local terms energy: -156.452360 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -297.519026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.519026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.519026 (E_RNA) where: Base-Base interactions energy: -148.302 where: short stacking energy: -92.280 Base-Backbone interact. energy: -1.010 local terms energy: -148.207135 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -272.619388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.619388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.619388 (E_RNA) where: Base-Base interactions energy: -118.886 where: short stacking energy: -74.277 Base-Backbone interact. energy: -0.965 local terms energy: -152.768049 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -193.269631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.269631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.269631 (E_RNA) where: Base-Base interactions energy: -57.383 where: short stacking energy: -33.928 Base-Backbone interact. energy: 1.143 local terms energy: -137.029593 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: 13.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -175.709009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.709009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.709009 (E_RNA) where: Base-Base interactions energy: -41.632 where: short stacking energy: -42.822 Base-Backbone interact. energy: 0.395 local terms energy: -134.471867 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: 7.537 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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -667.044734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.044734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.044734 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -211.510 Base-Backbone interact. energy: -1.430 local terms energy: -238.165659 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -581.769348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.769348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769348 (E_RNA) where: Base-Base interactions energy: -357.048 where: short stacking energy: -181.685 Base-Backbone interact. energy: -1.329 local terms energy: -223.392669 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -57.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -486.510879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.510879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510879 (E_RNA) where: Base-Base interactions energy: -282.591 where: short stacking energy: -140.528 Base-Backbone interact. energy: -1.197 local terms energy: -202.722548 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -486.933534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.933534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.933534 (E_RNA) where: Base-Base interactions energy: -284.487 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.528 local terms energy: -201.918546 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -37.474 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -381.818199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.818199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.818199 (E_RNA) where: Base-Base interactions energy: -205.612 where: short stacking energy: -106.450 Base-Backbone interact. energy: -1.790 local terms energy: -174.416334 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -354.156504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156504 (E_RNA) where: Base-Base interactions energy: -175.450 where: short stacking energy: -112.246 Base-Backbone interact. energy: 1.637 local terms energy: -180.342824 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -21.807 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: 421 Temperature: 1.200000 Total energy: -302.243437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.243437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.243437 (E_RNA) where: Base-Base interactions energy: -148.352 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.025 local terms energy: -153.865968 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -284.619192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.619192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.619192 (E_RNA) where: Base-Base interactions energy: -126.451 where: short stacking energy: -64.090 Base-Backbone interact. energy: 2.435 local terms energy: -160.603673 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -18.148 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -208.745516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.745516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.745516 (E_RNA) where: Base-Base interactions energy: -89.414 where: short stacking energy: -66.582 Base-Backbone interact. energy: 4.080 local terms energy: -123.411571 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -5.026 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: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -181.003604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.003604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.003604 (E_RNA) where: Base-Base interactions energy: -53.459 where: short stacking energy: -53.432 Base-Backbone interact. energy: 3.300 local terms energy: -130.845200 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -660.258078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.258078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.258078 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -210.247 Base-Backbone interact. energy: -0.066 local terms energy: -247.460924 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -576.195711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195711 (E_RNA) where: Base-Base interactions energy: -352.609 where: short stacking energy: -176.806 Base-Backbone interact. energy: -0.027 local terms energy: -223.559200 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -538.416726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.416726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.416726 (E_RNA) where: Base-Base interactions energy: -316.172 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.056 local terms energy: -222.189010 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -478.427978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.427978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427978 (E_RNA) where: Base-Base interactions energy: -279.413 where: short stacking energy: -135.417 Base-Backbone interact. energy: 1.423 local terms energy: -200.437869 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -43.553 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -375.009324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.009324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.009324 (E_RNA) where: Base-Base interactions energy: -193.442 where: short stacking energy: -116.453 Base-Backbone interact. energy: -0.502 local terms energy: -181.065288 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -347.968531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.968531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.968531 (E_RNA) where: Base-Base interactions energy: -165.176 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.265 local terms energy: -182.527479 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -307.811676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.811676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.811676 (E_RNA) where: Base-Base interactions energy: -162.165 where: short stacking energy: -78.142 Base-Backbone interact. energy: -1.008 local terms energy: -144.638757 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.556 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -251.210258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.210258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.210258 (E_RNA) where: Base-Base interactions energy: -122.650 where: short stacking energy: -72.835 Base-Backbone interact. energy: 0.955 local terms energy: -129.515484 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -6.074 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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -182.379657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.379657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.379657 (E_RNA) where: Base-Base interactions energy: -57.981 where: short stacking energy: -51.444 Base-Backbone interact. energy: 0.883 local terms energy: -125.281117 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: 5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -200.052548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.052548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.052548 (E_RNA) where: Base-Base interactions energy: -69.950 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.383 local terms energy: -129.719456 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -17.725 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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -681.683686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.683686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.683686 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -215.572 Base-Backbone interact. energy: -0.202 local terms energy: -259.020196 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -563.117503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.117503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117503 (E_RNA) where: Base-Base interactions energy: -337.930 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.589 local terms energy: -224.599084 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -512.020192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.020192 (E_RNA) where: Base-Base interactions energy: -308.005 where: short stacking energy: -164.267 Base-Backbone interact. energy: 0.185 local terms energy: -204.199586 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -457.508401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.508401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.508401 (E_RNA) where: Base-Base interactions energy: -257.011 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.270 local terms energy: -200.228175 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -37.736 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -355.437691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.437691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.437691 (E_RNA) where: Base-Base interactions energy: -176.841 where: short stacking energy: -108.894 Base-Backbone interact. energy: 1.455 local terms energy: -180.051419 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -301.273947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.273947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.273947 (E_RNA) where: Base-Base interactions energy: -161.522 where: short stacking energy: -77.499 Base-Backbone interact. energy: 0.455 local terms energy: -140.206986 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -1.927 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: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -298.780905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.780905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.780905 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -69.657 Base-Backbone interact. energy: -0.630 local terms energy: -152.290509 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -258.162054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.162054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.162054 (E_RNA) where: Base-Base interactions energy: -109.966 where: short stacking energy: -69.160 Base-Backbone interact. energy: 0.776 local terms energy: -148.972251 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -198.236444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.236444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.236444 (E_RNA) where: Base-Base interactions energy: -67.568 where: short stacking energy: -63.979 Base-Backbone interact. energy: 0.213 local terms energy: -130.881155 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -12.075 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -176.338291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.338291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.338291 (E_RNA) where: Base-Base interactions energy: -50.833 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.146 local terms energy: -125.359124 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: 6.033 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: 424 Temperature: 0.900000 Total energy: -663.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.760824 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -202.510 Base-Backbone interact. energy: 0.134 local terms energy: -243.440622 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -61.429 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -578.881993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881993 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -177.558 Base-Backbone interact. energy: 0.513 local terms energy: -217.240152 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -509.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345205 (E_RNA) where: Base-Base interactions energy: -289.902 where: short stacking energy: -151.601 Base-Backbone interact. energy: 0.305 local terms energy: -219.748264 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -438.372752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.372752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.372752 (E_RNA) where: Base-Base interactions energy: -253.585 where: short stacking energy: -125.444 Base-Backbone interact. energy: -0.800 local terms energy: -183.987675 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -25.682 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: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -345.241365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.241365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.241365 (E_RNA) where: Base-Base interactions energy: -169.526 where: short stacking energy: -106.846 Base-Backbone interact. energy: -1.268 local terms energy: -174.446910 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -349.567924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.567924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.567924 (E_RNA) where: Base-Base interactions energy: -172.945 where: short stacking energy: -108.361 Base-Backbone interact. energy: 0.271 local terms energy: -176.894011 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -292.651277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.651277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.651277 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -84.587 Base-Backbone interact. energy: 1.020 local terms energy: -153.728408 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -270.963265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.963265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.963265 (E_RNA) where: Base-Base interactions energy: -146.877 where: short stacking energy: -74.079 Base-Backbone interact. energy: -1.154 local terms energy: -122.932360 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -202.710838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.710838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.710838 (E_RNA) where: Base-Base interactions energy: -69.912 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.182 local terms energy: -132.616951 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -6.314 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -191.103381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.103381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.103381 (E_RNA) where: Base-Base interactions energy: -59.627 where: short stacking energy: -53.472 Base-Backbone interact. energy: -0.262 local terms energy: -131.214250 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: 5.096 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -653.769298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.769298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.769298 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -196.326 Base-Backbone interact. energy: -0.532 local terms energy: -254.455531 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -593.356469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356469 (E_RNA) where: Base-Base interactions energy: -370.176 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.246 local terms energy: -222.934816 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -26.226 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -514.522261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.522261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.522261 (E_RNA) where: Base-Base interactions energy: -293.682 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.462 local terms energy: -220.377973 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -31.166 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -468.703365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.703365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.703365 (E_RNA) where: Base-Base interactions energy: -282.434 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.427 local terms energy: -185.842038 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -36.059 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -373.615593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.615593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.615593 (E_RNA) where: Base-Base interactions energy: -190.656 where: short stacking energy: -102.761 Base-Backbone interact. energy: -2.394 local terms energy: -180.565540 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -24.161 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -337.628295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.628295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.628295 (E_RNA) where: Base-Base interactions energy: -176.687 where: short stacking energy: -98.465 Base-Backbone interact. energy: -0.727 local terms energy: -160.213971 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -307.006745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.006745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.006745 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -77.940 Base-Backbone interact. energy: -0.623 local terms energy: -159.232423 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -10.514 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -297.747872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.747872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.747872 (E_RNA) where: Base-Base interactions energy: -155.056 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.548 local terms energy: -142.144551 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -12.181 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -195.303601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.303601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.303601 (E_RNA) where: Base-Base interactions energy: -67.521 where: short stacking energy: -48.977 Base-Backbone interact. energy: 0.919 local terms energy: -128.701336 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -179.605469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.605469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.605469 (E_RNA) where: Base-Base interactions energy: -53.927 where: short stacking energy: -39.697 Base-Backbone interact. energy: -0.846 local terms energy: -124.833016 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: 12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -662.577292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.577292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.577292 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -220.196 Base-Backbone interact. energy: -0.040 local terms energy: -239.229961 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -59.496 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -595.355604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355604 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.477 local terms energy: -218.358347 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -512.810035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.810035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.810035 (E_RNA) where: Base-Base interactions energy: -302.947 where: short stacking energy: -161.397 Base-Backbone interact. energy: 0.212 local terms energy: -210.074967 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -482.091412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.091412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.091412 (E_RNA) where: Base-Base interactions energy: -289.526 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.427 local terms energy: -192.138571 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -336.886956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.886956 (E_RNA) where: Base-Base interactions energy: -178.182 where: short stacking energy: -107.146 Base-Backbone interact. energy: 0.464 local terms energy: -159.168443 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -11.317 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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -334.551212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.551212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.551212 (E_RNA) where: Base-Base interactions energy: -165.624 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.849 local terms energy: -168.078421 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -367.234967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.234967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.234967 (E_RNA) where: Base-Base interactions energy: -205.268 where: short stacking energy: -107.105 Base-Backbone interact. energy: -0.385 local terms energy: -161.581670 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -286.027398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.027398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.027398 (E_RNA) where: Base-Base interactions energy: -151.376 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.322 local terms energy: -134.328857 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -4.033 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: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -202.444326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.444326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.444326 (E_RNA) where: Base-Base interactions energy: -67.629 where: short stacking energy: -51.016 Base-Backbone interact. energy: -0.854 local terms energy: -133.960963 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -188.172607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.172607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.172607 (E_RNA) where: Base-Base interactions energy: -53.038 where: short stacking energy: -51.706 Base-Backbone interact. energy: -1.493 local terms energy: -133.641549 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: 4.140 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -654.422524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.422524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.422524 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -205.204 Base-Backbone interact. energy: 1.653 local terms energy: -237.476795 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -559.835992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835992 (E_RNA) where: Base-Base interactions energy: -343.014 where: short stacking energy: -177.982 Base-Backbone interact. energy: -0.479 local terms energy: -216.342604 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -502.406443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.406443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406443 (E_RNA) where: Base-Base interactions energy: -301.542 where: short stacking energy: -154.880 Base-Backbone interact. energy: -1.397 local terms energy: -199.468113 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -463.130995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.130995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.130995 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.356 local terms energy: -190.713350 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -337.899028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.899028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.899028 (E_RNA) where: Base-Base interactions energy: -172.255 where: short stacking energy: -92.007 Base-Backbone interact. energy: 0.791 local terms energy: -166.434979 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -18.272 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -417.103112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.103112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103112 (E_RNA) where: Base-Base interactions energy: -239.625 where: short stacking energy: -122.854 Base-Backbone interact. energy: 0.408 local terms energy: -177.886642 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -20.053 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -319.582177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.582177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.582177 (E_RNA) where: Base-Base interactions energy: -151.646 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.505 local terms energy: -167.432031 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -19.162 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -291.334983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.334983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.334983 (E_RNA) where: Base-Base interactions energy: -158.012 where: short stacking energy: -94.296 Base-Backbone interact. energy: -1.648 local terms energy: -131.675001 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -200.481300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.481300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.481300 (E_RNA) where: Base-Base interactions energy: -66.625 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.911 local terms energy: -132.946068 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -183.984085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.984085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.984085 (E_RNA) where: Base-Base interactions energy: -73.309 where: short stacking energy: -61.745 Base-Backbone interact. energy: -0.330 local terms energy: -110.344725 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -658.028726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.028726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.028726 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -203.755 Base-Backbone interact. energy: -0.424 local terms energy: -239.072037 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -587.275893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.275893 (E_RNA) where: Base-Base interactions energy: -353.497 where: short stacking energy: -180.719 Base-Backbone interact. energy: -0.430 local terms energy: -233.349136 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -52.396 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: 428 Temperature: 1.000000 Total energy: -551.285265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285265 (E_RNA) where: Base-Base interactions energy: -335.338 where: short stacking energy: -179.159 Base-Backbone interact. energy: -0.711 local terms energy: -215.236505 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -35.972 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -504.344108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344108 (E_RNA) where: Base-Base interactions energy: -295.158 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.823 local terms energy: -208.363146 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -428.179681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.179681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.179681 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.499 local terms energy: -198.688068 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -31.917 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -366.886183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886183 (E_RNA) where: Base-Base interactions energy: -204.178 where: short stacking energy: -110.070 Base-Backbone interact. energy: -1.136 local terms energy: -161.573084 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -310.393404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.393404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.393404 (E_RNA) where: Base-Base interactions energy: -153.097 where: short stacking energy: -79.528 Base-Backbone interact. energy: -0.673 local terms energy: -156.623917 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -17.385 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -265.829639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.829639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.829639 (E_RNA) where: Base-Base interactions energy: -132.436 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.606 local terms energy: -132.786889 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: 4.330 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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -199.361900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.361900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.361900 (E_RNA) where: Base-Base interactions energy: -58.441 where: short stacking energy: -55.516 Base-Backbone interact. energy: -0.695 local terms energy: -140.225054 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -172.943429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.943429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.943429 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -56.179 Base-Backbone interact. energy: 2.112 local terms energy: -114.818990 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -646.605902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.605902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.605902 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -188.926 Base-Backbone interact. energy: -0.104 local terms energy: -232.949014 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -598.200667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200667 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.429 local terms energy: -229.468725 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -565.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873599 (E_RNA) where: Base-Base interactions energy: -344.219 where: short stacking energy: -180.518 Base-Backbone interact. energy: 0.491 local terms energy: -222.145854 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -492.654050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.654050 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -153.391 Base-Backbone interact. energy: 0.859 local terms energy: -186.191419 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -414.433234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.433234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.433234 (E_RNA) where: Base-Base interactions energy: -231.091 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.531 local terms energy: -182.811087 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -21.107 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -361.981165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.981165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.981165 (E_RNA) where: Base-Base interactions energy: -187.727 where: short stacking energy: -111.121 Base-Backbone interact. energy: -1.331 local terms energy: -172.923059 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -20.120 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -291.302803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.302803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.302803 (E_RNA) where: Base-Base interactions energy: -121.252 where: short stacking energy: -79.600 Base-Backbone interact. energy: 0.565 local terms energy: -170.616278 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -19.160 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -275.877995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.877995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.877995 (E_RNA) where: Base-Base interactions energy: -119.709 where: short stacking energy: -64.744 Base-Backbone interact. energy: -0.619 local terms energy: -155.550069 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -197.948862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.948862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.948862 (E_RNA) where: Base-Base interactions energy: -66.050 where: short stacking energy: -64.531 Base-Backbone interact. energy: 0.844 local terms energy: -132.743256 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -183.010396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.010396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.010396 (E_RNA) where: Base-Base interactions energy: -58.332 where: short stacking energy: -35.378 Base-Backbone interact. energy: 0.073 local terms energy: -124.751249 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: 15.458 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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -635.398295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.398295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.398295 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -186.049 Base-Backbone interact. energy: -0.438 local terms energy: -234.604234 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -569.315832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.315832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.315832 (E_RNA) where: Base-Base interactions energy: -353.608 where: short stacking energy: -166.046 Base-Backbone interact. energy: 2.466 local terms energy: -218.174391 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -587.481638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481638 (E_RNA) where: Base-Base interactions energy: -367.361 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.277 local terms energy: -219.843582 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -517.551109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.551109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.551109 (E_RNA) where: Base-Base interactions energy: -300.984 where: short stacking energy: -149.993 Base-Backbone interact. energy: -1.704 local terms energy: -214.863439 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -43.686 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -410.264643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.264643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.264643 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.488 local terms energy: -199.458988 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -329.190522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.190522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.190522 (E_RNA) where: Base-Base interactions energy: -158.861 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.772 local terms energy: -169.557211 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -14.698 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -292.105211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.105211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.105211 (E_RNA) where: Base-Base interactions energy: -156.964 where: short stacking energy: -84.346 Base-Backbone interact. energy: 1.206 local terms energy: -136.346696 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: 2.100 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: 430 Temperature: 1.250000 Total energy: -268.093584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.093584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.093584 (E_RNA) where: Base-Base interactions energy: -108.468 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.763 local terms energy: -158.862211 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -2.139 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: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -202.606879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.606879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.606879 (E_RNA) where: Base-Base interactions energy: -60.815 where: short stacking energy: -60.157 Base-Backbone interact. energy: 1.890 local terms energy: -143.682415 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -204.956738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.956738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.956738 (E_RNA) where: Base-Base interactions energy: -50.855 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.519 local terms energy: -153.583075 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -646.883039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.883039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.883039 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -198.747 Base-Backbone interact. energy: -0.339 local terms energy: -243.597741 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -594.305955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305955 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -196.189 Base-Backbone interact. energy: -0.065 local terms energy: -233.534401 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -557.262027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.262027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262027 (E_RNA) where: Base-Base interactions energy: -352.137 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.717 local terms energy: -204.407245 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -43.461 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -507.431781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.431781 (E_RNA) where: Base-Base interactions energy: -316.390 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.609 local terms energy: -190.432035 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -397.395433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.395433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.395433 (E_RNA) where: Base-Base interactions energy: -216.824 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.132 local terms energy: -180.439180 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -330.078946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.078946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.078946 (E_RNA) where: Base-Base interactions energy: -168.841 where: short stacking energy: -105.865 Base-Backbone interact. energy: -1.670 local terms energy: -159.567849 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -315.010707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.010707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.010707 (E_RNA) where: Base-Base interactions energy: -142.831 where: short stacking energy: -86.082 Base-Backbone interact. energy: -2.414 local terms energy: -169.765887 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -11.219 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -286.608478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.608478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.608478 (E_RNA) where: Base-Base interactions energy: -118.350 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.276 local terms energy: -167.981977 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -8.648 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -195.327018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.327018 (E_RNA) where: Base-Base interactions energy: -58.134 where: short stacking energy: -47.957 Base-Backbone interact. energy: 5.110 local terms energy: -142.303184 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: 3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -183.247759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.247759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.247759 (E_RNA) where: Base-Base interactions energy: -56.044 where: short stacking energy: -51.728 Base-Backbone interact. energy: 0.666 local terms energy: -127.870005 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -4.238 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -661.063404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.063404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.063404 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -204.930 Base-Backbone interact. energy: 0.027 local terms energy: -246.831249 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -67.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -576.143584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.143584 (E_RNA) where: Base-Base interactions energy: -349.627 where: short stacking energy: -189.523 Base-Backbone interact. energy: -1.281 local terms energy: -225.235733 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -58.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -545.997618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997618 (E_RNA) where: Base-Base interactions energy: -341.010 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.254 local terms energy: -204.734037 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -46.970 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -496.581439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.581439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.581439 (E_RNA) where: Base-Base interactions energy: -275.353 where: short stacking energy: -122.684 Base-Backbone interact. energy: -1.226 local terms energy: -220.002143 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -34.940 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -363.572690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.572690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.572690 (E_RNA) where: Base-Base interactions energy: -184.189 where: short stacking energy: -102.425 Base-Backbone interact. energy: -0.492 local terms energy: -178.891622 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -316.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.665718 (E_RNA) where: Base-Base interactions energy: -161.420 where: short stacking energy: -100.556 Base-Backbone interact. energy: -0.826 local terms energy: -154.419563 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -324.005485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.005485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.005485 (E_RNA) where: Base-Base interactions energy: -163.721 where: short stacking energy: -71.944 Base-Backbone interact. energy: -0.448 local terms energy: -159.836745 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -281.082075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.082075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.082075 (E_RNA) where: Base-Base interactions energy: -141.075 where: short stacking energy: -79.981 Base-Backbone interact. energy: -2.396 local terms energy: -137.610909 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -13.936 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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -189.291871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.291871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.291871 (E_RNA) where: Base-Base interactions energy: -54.103 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.065 local terms energy: -135.124420 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: 11.827 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -172.441428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.441428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.441428 (E_RNA) where: Base-Base interactions energy: -55.605 where: short stacking energy: -54.797 Base-Backbone interact. energy: 0.027 local terms energy: -116.863100 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: 6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -639.746439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.746439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.746439 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -192.568 Base-Backbone interact. energy: -0.106 local terms energy: -230.420619 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -566.002358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002358 (E_RNA) where: Base-Base interactions energy: -340.868 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.939 local terms energy: -224.195569 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -582.180324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180324 (E_RNA) where: Base-Base interactions energy: -346.775 where: short stacking energy: -174.435 Base-Backbone interact. energy: 0.125 local terms energy: -235.530858 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -506.727253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.727253 (E_RNA) where: Base-Base interactions energy: -307.037 where: short stacking energy: -150.444 Base-Backbone interact. energy: 2.877 local terms energy: -202.567788 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -390.449391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.449391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.449391 (E_RNA) where: Base-Base interactions energy: -214.266 where: short stacking energy: -110.614 Base-Backbone interact. energy: -1.043 local terms energy: -175.139979 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -15.495 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -352.868437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.868437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868437 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -105.601 Base-Backbone interact. energy: 0.077 local terms energy: -155.536261 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -318.240168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.240168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.240168 (E_RNA) where: Base-Base interactions energy: -155.544 where: short stacking energy: -93.151 Base-Backbone interact. energy: -0.509 local terms energy: -162.187194 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -294.016623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.016623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.016623 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -84.145 Base-Backbone interact. energy: -1.222 local terms energy: -150.713545 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -197.805559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.805559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.805559 (E_RNA) where: Base-Base interactions energy: -70.769 where: short stacking energy: -45.403 Base-Backbone interact. energy: 1.029 local terms energy: -128.065742 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -12.280 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -180.206958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.206958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.206958 (E_RNA) where: Base-Base interactions energy: -46.002 where: short stacking energy: -44.120 Base-Backbone interact. energy: -0.712 local terms energy: -133.493607 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: 5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -649.325472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.325472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.325472 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -197.412 Base-Backbone interact. energy: -0.544 local terms energy: -238.830499 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -586.944711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944711 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -174.027 Base-Backbone interact. energy: -1.018 local terms energy: -218.777809 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -580.328704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328704 (E_RNA) where: Base-Base interactions energy: -352.461 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.252 local terms energy: -227.615612 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -56.846 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -509.529320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.529320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.529320 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.769 local terms energy: -199.806104 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -45.370 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: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -423.169907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.169907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.169907 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.517 local terms energy: -180.992032 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -364.077141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.077141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077141 (E_RNA) where: Base-Base interactions energy: -197.636 where: short stacking energy: -107.750 Base-Backbone interact. energy: 1.196 local terms energy: -167.637431 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -328.744126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.744126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.744126 (E_RNA) where: Base-Base interactions energy: -158.026 where: short stacking energy: -80.691 Base-Backbone interact. energy: -1.390 local terms energy: -169.328022 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -305.559420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.559420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.559420 (E_RNA) where: Base-Base interactions energy: -164.061 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.362 local terms energy: -141.136372 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -19.691 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -198.230715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.230715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.230715 (E_RNA) where: Base-Base interactions energy: -61.385 where: short stacking energy: -51.517 Base-Backbone interact. energy: 0.128 local terms energy: -136.973950 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -184.192743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.192743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.192743 (E_RNA) where: Base-Base interactions energy: -46.760 where: short stacking energy: -42.635 Base-Backbone interact. energy: -1.238 local terms energy: -136.195029 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -657.205933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.205933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.205933 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -212.412 Base-Backbone interact. energy: 0.728 local terms energy: -240.492236 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -62.750 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -629.121443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.121443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.121443 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -207.283 Base-Backbone interact. energy: -0.301 local terms energy: -229.531793 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -61.837 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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -568.495561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.495561 (E_RNA) where: Base-Base interactions energy: -342.413 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.044 local terms energy: -226.039087 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -50.897 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -428.050582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.050582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.050582 (E_RNA) where: Base-Base interactions energy: -243.593 where: short stacking energy: -147.166 Base-Backbone interact. energy: 1.793 local terms energy: -186.250247 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -480.448132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.448132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.448132 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -143.751 Base-Backbone interact. energy: -1.278 local terms energy: -186.645385 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -376.812716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.812716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.812716 (E_RNA) where: Base-Base interactions energy: -220.365 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.580 local terms energy: -155.867944 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -298.761105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.761105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.761105 (E_RNA) where: Base-Base interactions energy: -161.410 where: short stacking energy: -99.207 Base-Backbone interact. energy: -0.259 local terms energy: -137.091252 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -300.254427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.254427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.254427 (E_RNA) where: Base-Base interactions energy: -129.131 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.706 local terms energy: -170.417249 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -13.033 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -205.336855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.336855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.336855 (E_RNA) where: Base-Base interactions energy: -64.829 where: short stacking energy: -64.685 Base-Backbone interact. energy: -1.300 local terms energy: -139.207310 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -208.042674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.042674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.042674 (E_RNA) where: Base-Base interactions energy: -76.520 where: short stacking energy: -59.051 Base-Backbone interact. energy: 0.042 local terms energy: -131.564239 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -668.061220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.061220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.061220 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -202.205 Base-Backbone interact. energy: -0.631 local terms energy: -243.540798 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -619.912327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.912327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.912327 (E_RNA) where: Base-Base interactions energy: -388.006 where: short stacking energy: -204.178 Base-Backbone interact. energy: 0.257 local terms energy: -232.163421 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -583.250201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250201 (E_RNA) where: Base-Base interactions energy: -365.842 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.193 local terms energy: -217.215687 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -428.337434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.337434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.337434 (E_RNA) where: Base-Base interactions energy: -226.867 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.147 local terms energy: -201.324069 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -451.814934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.814934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.814934 (E_RNA) where: Base-Base interactions energy: -255.763 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.531 local terms energy: -195.521232 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -395.612257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.612257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.612257 (E_RNA) where: Base-Base interactions energy: -218.348 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.889 local terms energy: -176.375207 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -305.194868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.194868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.194868 (E_RNA) where: Base-Base interactions energy: -151.459 where: short stacking energy: -96.243 Base-Backbone interact. energy: -0.079 local terms energy: -153.656499 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -273.279894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.279894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.279894 (E_RNA) where: Base-Base interactions energy: -136.540 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.960 local terms energy: -135.780176 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -0.492 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -179.274962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.274962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.274962 (E_RNA) where: Base-Base interactions energy: -62.874 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.556 local terms energy: -115.844960 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -173.751337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.751337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.751337 (E_RNA) where: Base-Base interactions energy: -50.177 where: short stacking energy: -44.488 Base-Backbone interact. energy: 0.305 local terms energy: -123.879814 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: 10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -654.532008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.532008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.532008 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -193.854 Base-Backbone interact. energy: -1.143 local terms energy: -243.149056 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -598.245737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.245737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245737 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.579 local terms energy: -227.435730 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -50.213 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.925103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925103 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -174.824 Base-Backbone interact. energy: -1.135 local terms energy: -240.103007 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -60.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -477.643240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.643240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.643240 (E_RNA) where: Base-Base interactions energy: -279.667 where: short stacking energy: -141.107 Base-Backbone interact. energy: -2.101 local terms energy: -195.875519 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -355.647480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.647480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647480 (E_RNA) where: Base-Base interactions energy: -191.879 where: short stacking energy: -93.003 Base-Backbone interact. energy: -0.046 local terms energy: -163.722354 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -367.720881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.720881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.720881 (E_RNA) where: Base-Base interactions energy: -215.514 where: short stacking energy: -104.532 Base-Backbone interact. energy: -0.222 local terms energy: -151.984520 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -296.085329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.085329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.085329 (E_RNA) where: Base-Base interactions energy: -153.162 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.235 local terms energy: -142.688146 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -222.430288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.430288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.430288 (E_RNA) where: Base-Base interactions energy: -65.718 where: short stacking energy: -59.314 Base-Backbone interact. energy: 0.395 local terms energy: -157.107542 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -261.731258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.731258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.731258 (E_RNA) where: Base-Base interactions energy: -121.214 where: short stacking energy: -68.263 Base-Backbone interact. energy: 0.448 local terms energy: -140.965626 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -205.413241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.413241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.413241 (E_RNA) where: Base-Base interactions energy: -75.862 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.321 local terms energy: -129.229889 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: 3.587 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: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -646.418899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.418899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.418899 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -204.808 Base-Backbone interact. energy: -0.202 local terms energy: -236.080044 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -31.460 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -604.085031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.085031 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -176.178 Base-Backbone interact. energy: 1.795 local terms energy: -233.265637 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -54.679 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: 438 Temperature: 1.000000 Total energy: -590.674692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674692 (E_RNA) where: Base-Base interactions energy: -374.954 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.465 local terms energy: -215.256147 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -486.725024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725024 (E_RNA) where: Base-Base interactions energy: -287.988 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.119 local terms energy: -198.618361 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -399.548753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.548753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.548753 (E_RNA) where: Base-Base interactions energy: -228.535 where: short stacking energy: -128.949 Base-Backbone interact. energy: 0.289 local terms energy: -171.302449 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -23.448 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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -349.606945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.606945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.606945 (E_RNA) where: Base-Base interactions energy: -190.415 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.773 local terms energy: -158.419598 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -238.053930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.053930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.053930 (E_RNA) where: Base-Base interactions energy: -106.810 where: short stacking energy: -90.623 Base-Backbone interact. energy: -0.256 local terms energy: -130.987945 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -284.853211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.853211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.853211 (E_RNA) where: Base-Base interactions energy: -138.804 where: short stacking energy: -80.438 Base-Backbone interact. energy: -0.445 local terms energy: -145.604758 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -6.377 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: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -276.967509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.967509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.967509 (E_RNA) where: Base-Base interactions energy: -131.249 where: short stacking energy: -82.950 Base-Backbone interact. energy: 0.893 local terms energy: -146.611292 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -9.574 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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -226.252645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.252645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.252645 (E_RNA) where: Base-Base interactions energy: -115.691 where: short stacking energy: -56.858 Base-Backbone interact. energy: 0.029 local terms energy: -110.589932 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: 15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -645.299846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.299846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.299846 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -199.831 Base-Backbone interact. energy: 0.539 local terms energy: -237.104420 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -38.529 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -627.620216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.620216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.620216 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -174.213 Base-Backbone interact. energy: -1.300 local terms energy: -218.866144 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -49.628 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -580.811363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.811363 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -170.799 Base-Backbone interact. energy: 2.398 local terms energy: -214.956682 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -54.834 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -494.786628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.786628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.786628 (E_RNA) where: Base-Base interactions energy: -296.996 where: short stacking energy: -153.554 Base-Backbone interact. energy: -1.591 local terms energy: -196.200248 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -418.775996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.775996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.775996 (E_RNA) where: Base-Base interactions energy: -233.488 where: short stacking energy: -117.620 Base-Backbone interact. energy: -2.108 local terms energy: -183.179382 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -357.521210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.521210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.521210 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.604 local terms energy: -164.746503 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -11.450 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -246.424763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.424763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.424763 (E_RNA) where: Base-Base interactions energy: -87.124 where: short stacking energy: -73.761 Base-Backbone interact. energy: -0.154 local terms energy: -159.146917 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -285.607050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.607050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.607050 (E_RNA) where: Base-Base interactions energy: -125.175 where: short stacking energy: -79.178 Base-Backbone interact. energy: 6.182 local terms energy: -166.614318 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -259.841142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.841142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.841142 (E_RNA) where: Base-Base interactions energy: -120.160 where: short stacking energy: -70.619 Base-Backbone interact. energy: 1.268 local terms energy: -140.949275 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -183.864912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.864912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.864912 (E_RNA) where: Base-Base interactions energy: -53.713 where: short stacking energy: -52.792 Base-Backbone interact. energy: 0.849 local terms energy: -131.001080 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: 5.809 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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -665.046545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.046545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.046545 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -218.992 Base-Backbone interact. energy: -0.964 local terms energy: -241.642945 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -633.213173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.213173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.213173 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -180.635 Base-Backbone interact. energy: 0.449 local terms energy: -224.880049 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -573.838484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838484 (E_RNA) where: Base-Base interactions energy: -353.727 where: short stacking energy: -181.845 Base-Backbone interact. energy: -0.853 local terms energy: -219.258566 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -50.127 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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -499.111358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.111358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.111358 (E_RNA) where: Base-Base interactions energy: -302.928 where: short stacking energy: -149.237 Base-Backbone interact. energy: 0.280 local terms energy: -196.463380 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -25.232 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: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -395.619328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.619328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.619328 (E_RNA) where: Base-Base interactions energy: -214.931 where: short stacking energy: -109.228 Base-Backbone interact. energy: 0.601 local terms energy: -181.288389 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -340.003360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.003360 (E_RNA) where: Base-Base interactions energy: -193.032 where: short stacking energy: -101.692 Base-Backbone interact. energy: 0.837 local terms energy: -147.808297 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -285.626331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.626331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.626331 (E_RNA) where: Base-Base interactions energy: -137.547 where: short stacking energy: -89.905 Base-Backbone interact. energy: 0.290 local terms energy: -148.369435 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -200.452748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.452748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.452748 (E_RNA) where: Base-Base interactions energy: -64.925 where: short stacking energy: -64.314 Base-Backbone interact. energy: 0.712 local terms energy: -136.240294 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: 6.912 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: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -196.107615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.107615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.107615 (E_RNA) where: Base-Base interactions energy: -63.762 where: short stacking energy: -66.195 Base-Backbone interact. energy: -0.461 local terms energy: -131.884019 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -262.108286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.108286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.108286 (E_RNA) where: Base-Base interactions energy: -119.888 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.678 local terms energy: -141.542292 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -1.499 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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -647.217705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.217705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.217705 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -200.717 Base-Backbone interact. energy: -1.017 local terms energy: -239.688065 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -630.869756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.869756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.869756 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -167.016 Base-Backbone interact. energy: -1.603 local terms energy: -232.527648 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -585.895088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895088 (E_RNA) where: Base-Base interactions energy: -375.336 where: short stacking energy: -186.295 Base-Backbone interact. energy: -0.278 local terms energy: -210.281456 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -54.736 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -504.106992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.106992 (E_RNA) where: Base-Base interactions energy: -291.231 where: short stacking energy: -150.621 Base-Backbone interact. energy: -2.531 local terms energy: -210.345316 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -440.617922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.617922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.617922 (E_RNA) where: Base-Base interactions energy: -258.561 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.528 local terms energy: -181.529080 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -20.816 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -337.276692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.276692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.276692 (E_RNA) where: Base-Base interactions energy: -165.297 where: short stacking energy: -98.230 Base-Backbone interact. energy: -1.084 local terms energy: -170.895614 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -273.258688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258688 (E_RNA) where: Base-Base interactions energy: -138.882 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.910 local terms energy: -133.466706 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: 2.474 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -218.491310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.491310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.491310 (E_RNA) where: Base-Base interactions energy: -76.769 where: short stacking energy: -55.506 Base-Backbone interact. energy: 0.952 local terms energy: -142.674112 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -221.545163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.545163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.545163 (E_RNA) where: Base-Base interactions energy: -80.770 where: short stacking energy: -70.040 Base-Backbone interact. energy: -1.157 local terms energy: -139.618132 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -9.628 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: 441 Temperature: 1.350000 Total energy: -236.608513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.608513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.608513 (E_RNA) where: Base-Base interactions energy: -101.110 where: short stacking energy: -50.789 Base-Backbone interact. energy: -1.607 local terms energy: -133.891819 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -661.938414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.938414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.938414 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -215.352 Base-Backbone interact. energy: -0.144 local terms energy: -234.521194 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -630.302543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.302543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.302543 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -183.855 Base-Backbone interact. energy: -1.107 local terms energy: -225.902052 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -27.842 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: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -561.773102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773102 (E_RNA) where: Base-Base interactions energy: -333.270 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.094 local terms energy: -228.409382 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -457.539944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.539944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.539944 (E_RNA) where: Base-Base interactions energy: -263.341 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.475 local terms energy: -193.724612 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -428.465780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.465780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.465780 (E_RNA) where: Base-Base interactions energy: -256.879 where: short stacking energy: -116.439 Base-Backbone interact. energy: -0.842 local terms energy: -170.744901 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -353.623415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.623415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.623415 (E_RNA) where: Base-Base interactions energy: -198.937 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.158 local terms energy: -154.528867 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -11.891 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -302.563600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.563600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.563600 (E_RNA) where: Base-Base interactions energy: -138.289 where: short stacking energy: -80.808 Base-Backbone interact. energy: -1.095 local terms energy: -163.179730 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -10.806 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -206.014940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.014940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.014940 (E_RNA) where: Base-Base interactions energy: -75.380 where: short stacking energy: -70.719 Base-Backbone interact. energy: -1.747 local terms energy: -128.888761 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -267.217530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.217530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.217530 (E_RNA) where: Base-Base interactions energy: -127.814 where: short stacking energy: -76.313 Base-Backbone interact. energy: 1.330 local terms energy: -140.733613 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -180.502908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.502908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.502908 (E_RNA) where: Base-Base interactions energy: -48.683 where: short stacking energy: -44.939 Base-Backbone interact. energy: 1.412 local terms energy: -133.232049 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -670.781984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.781984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.781984 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -208.355 Base-Backbone interact. energy: -0.115 local terms energy: -247.104104 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -624.756895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.756895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.756895 (E_RNA) where: Base-Base interactions energy: -382.714 where: short stacking energy: -176.688 Base-Backbone interact. energy: -2.415 local terms energy: -239.627874 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -553.400502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.400502 (E_RNA) where: Base-Base interactions energy: -337.275 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.739 local terms energy: -215.386672 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -39.319 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: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -462.173326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.173326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.173326 (E_RNA) where: Base-Base interactions energy: -268.663 where: short stacking energy: -141.695 Base-Backbone interact. energy: -1.036 local terms energy: -192.474597 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -23.332 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -442.666212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.666212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.666212 (E_RNA) where: Base-Base interactions energy: -250.312 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.603 local terms energy: -191.751114 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -332.360629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.360629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.360629 (E_RNA) where: Base-Base interactions energy: -182.580 where: short stacking energy: -95.975 Base-Backbone interact. energy: -1.830 local terms energy: -147.950629 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -11.783 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -311.084123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.084123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.084123 (E_RNA) where: Base-Base interactions energy: -150.699 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.535 local terms energy: -159.850437 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -263.922990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.922990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.922990 (E_RNA) where: Base-Base interactions energy: -125.407 where: short stacking energy: -74.227 Base-Backbone interact. energy: -1.213 local terms energy: -137.303863 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: 4.988 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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -222.769576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.769576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.769576 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -57.054 Base-Backbone interact. energy: 2.889 local terms energy: -156.208555 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -178.562440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.562440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.562440 (E_RNA) where: Base-Base interactions energy: -66.425 where: short stacking energy: -42.974 Base-Backbone interact. energy: -1.071 local terms energy: -111.065715 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: 8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -650.555089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.555089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.555089 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -208.077 Base-Backbone interact. energy: -1.764 local terms energy: -236.938925 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -667.675265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.675265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.675265 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -211.516 Base-Backbone interact. energy: -0.434 local terms energy: -245.194420 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -565.110302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110302 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -167.171 Base-Backbone interact. energy: 0.784 local terms energy: -209.364726 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -51.453 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -456.802084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.802084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.802084 (E_RNA) where: Base-Base interactions energy: -266.041 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.284 local terms energy: -190.477488 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -418.303477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.303477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.303477 (E_RNA) where: Base-Base interactions energy: -237.612 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.259 local terms energy: -180.432291 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -24.736 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -335.178126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.178126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.178126 (E_RNA) where: Base-Base interactions energy: -174.742 where: short stacking energy: -100.864 Base-Backbone interact. energy: 1.320 local terms energy: -161.756337 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -13.731 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -316.055013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.055013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.055013 (E_RNA) where: Base-Base interactions energy: -155.727 where: short stacking energy: -92.187 Base-Backbone interact. energy: 1.950 local terms energy: -162.278102 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -13.518 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: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -285.370502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.370502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.370502 (E_RNA) where: Base-Base interactions energy: -152.028 where: short stacking energy: -77.620 Base-Backbone interact. energy: 0.101 local terms energy: -133.444011 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -10.288 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -191.541061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.541061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.541061 (E_RNA) where: Base-Base interactions energy: -62.755 where: short stacking energy: -51.991 Base-Backbone interact. energy: -0.082 local terms energy: -128.704499 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: 5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -175.491373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.491373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.491373 (E_RNA) where: Base-Base interactions energy: -49.359 where: short stacking energy: -41.919 Base-Backbone interact. energy: 0.508 local terms energy: -126.639867 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: 8.455 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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -661.777240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.777240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.777240 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -198.877 Base-Backbone interact. energy: -1.550 local terms energy: -234.868115 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -59.920 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -652.915289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.915289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.915289 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -197.317 Base-Backbone interact. energy: 1.936 local terms energy: -232.919858 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -63.091 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: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -552.802171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.802171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802171 (E_RNA) where: Base-Base interactions energy: -336.653 where: short stacking energy: -159.029 Base-Backbone interact. energy: -2.251 local terms energy: -213.897834 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -480.183540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.183540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183540 (E_RNA) where: Base-Base interactions energy: -289.931 where: short stacking energy: -154.880 Base-Backbone interact. energy: -1.038 local terms energy: -189.215207 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -413.873010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.873010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.873010 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -116.366 Base-Backbone interact. energy: -1.043 local terms energy: -168.761150 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -335.057465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.057465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.057465 (E_RNA) where: Base-Base interactions energy: -171.995 where: short stacking energy: -77.669 Base-Backbone interact. energy: -1.018 local terms energy: -162.044501 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -6.337 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -289.703922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.703922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.703922 (E_RNA) where: Base-Base interactions energy: -133.050 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.787 local terms energy: -155.866985 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -211.827546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.827546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.827546 (E_RNA) where: Base-Base interactions energy: -83.115 where: short stacking energy: -69.251 Base-Backbone interact. energy: -0.590 local terms energy: -128.122390 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -268.390470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.390470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.390470 (E_RNA) where: Base-Base interactions energy: -112.973 where: short stacking energy: -62.425 Base-Backbone interact. energy: -0.597 local terms energy: -154.821066 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: 5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -185.810042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.810042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.810042 (E_RNA) where: Base-Base interactions energy: -66.997 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.245 local terms energy: -118.568145 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -4.138 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -647.828480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.828480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.828480 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -203.830 Base-Backbone interact. energy: -0.411 local terms energy: -230.444846 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -60.870 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -617.783766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.783766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.783766 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -183.957 Base-Backbone interact. energy: -1.470 local terms energy: -240.346852 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -32.187 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: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -535.190191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.190191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.190191 (E_RNA) where: Base-Base interactions energy: -327.891 where: short stacking energy: -154.978 Base-Backbone interact. energy: 0.227 local terms energy: -207.525947 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -458.101425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.101425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.101425 (E_RNA) where: Base-Base interactions energy: -279.491 where: short stacking energy: -125.698 Base-Backbone interact. energy: 1.041 local terms energy: -179.651510 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -26.745 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -417.065390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.065390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.065390 (E_RNA) where: Base-Base interactions energy: -230.184 where: short stacking energy: -122.442 Base-Backbone interact. energy: -1.204 local terms energy: -185.677507 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -343.104966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.104966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.104966 (E_RNA) where: Base-Base interactions energy: -188.987 where: short stacking energy: -113.964 Base-Backbone interact. energy: -1.106 local terms energy: -153.012003 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.924 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -307.220205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.220205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.220205 (E_RNA) where: Base-Base interactions energy: -148.881 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.371 local terms energy: -157.968753 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -221.718679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.718679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.718679 (E_RNA) where: Base-Base interactions energy: -92.824 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.828 local terms energy: -128.066461 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -263.201513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.201513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.201513 (E_RNA) where: Base-Base interactions energy: -117.378 where: short stacking energy: -64.548 Base-Backbone interact. energy: -1.483 local terms energy: -144.340251 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -170.244363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.244363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.244363 (E_RNA) where: Base-Base interactions energy: -34.222 where: short stacking energy: -32.280 Base-Backbone interact. energy: -1.335 local terms energy: -134.687669 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: 9.443 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -672.676056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.676056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.676056 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -212.562 Base-Backbone interact. energy: -0.610 local terms energy: -239.257903 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -630.554554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.554554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.554554 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -182.976 Base-Backbone interact. energy: -0.738 local terms energy: -234.338824 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -528.254143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.254143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.254143 (E_RNA) where: Base-Base interactions energy: -321.560 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.892 local terms energy: -205.801579 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -488.291932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.291932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291932 (E_RNA) where: Base-Base interactions energy: -286.659 where: short stacking energy: -142.383 Base-Backbone interact. energy: -1.345 local terms energy: -200.288016 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -385.508363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.508363 (E_RNA) where: Base-Base interactions energy: -210.931 where: short stacking energy: -118.769 Base-Backbone interact. energy: -2.216 local terms energy: -172.361427 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -351.846665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.846665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.846665 (E_RNA) where: Base-Base interactions energy: -180.162 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.916 local terms energy: -170.768997 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -324.835481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.835481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.835481 (E_RNA) where: Base-Base interactions energy: -152.063 where: short stacking energy: -96.486 Base-Backbone interact. energy: 0.874 local terms energy: -173.646089 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -16.667 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: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -302.071358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.071358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.071358 (E_RNA) where: Base-Base interactions energy: -141.047 where: short stacking energy: -84.517 Base-Backbone interact. energy: -1.364 local terms energy: -159.660620 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -201.581332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.581332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.581332 (E_RNA) where: Base-Base interactions energy: -61.614 where: short stacking energy: -52.351 Base-Backbone interact. energy: -0.384 local terms energy: -139.583232 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -184.344831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.344831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.344831 (E_RNA) where: Base-Base interactions energy: -49.317 where: short stacking energy: -43.581 Base-Backbone interact. energy: 0.797 local terms energy: -135.824766 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: 8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -653.267432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.267432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.267432 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -185.014 Base-Backbone interact. energy: -0.789 local terms energy: -227.223566 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -654.428124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.428124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.428124 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -199.993 Base-Backbone interact. energy: -0.758 local terms energy: -229.783836 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -572.766189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766189 (E_RNA) where: Base-Base interactions energy: -355.128 where: short stacking energy: -175.526 Base-Backbone interact. energy: 0.371 local terms energy: -218.009284 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -487.585400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.585400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.585400 (E_RNA) where: Base-Base interactions energy: -309.140 where: short stacking energy: -149.368 Base-Backbone interact. energy: 2.493 local terms energy: -180.938090 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -370.909621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.909621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.909621 (E_RNA) where: Base-Base interactions energy: -194.951 where: short stacking energy: -110.080 Base-Backbone interact. energy: 2.901 local terms energy: -178.859886 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -395.908697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.908697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.908697 (E_RNA) where: Base-Base interactions energy: -237.380 where: short stacking energy: -122.226 Base-Backbone interact. energy: -1.204 local terms energy: -157.324071 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -310.715560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.715560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.715560 (E_RNA) where: Base-Base interactions energy: -168.262 where: short stacking energy: -92.479 Base-Backbone interact. energy: 0.439 local terms energy: -142.892570 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -309.279079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.279079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.279079 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -88.859 Base-Backbone interact. energy: -1.710 local terms energy: -163.272099 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -10.417 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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -192.503428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.503428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.503428 (E_RNA) where: Base-Base interactions energy: -56.329 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.826 local terms energy: -135.348861 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -179.810232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.810232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.810232 (E_RNA) where: Base-Base interactions energy: -67.114 where: short stacking energy: -52.162 Base-Backbone interact. energy: -0.502 local terms energy: -112.194274 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: 3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -655.425510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.425510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.425510 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -200.053 Base-Backbone interact. energy: 1.165 local terms energy: -237.889817 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -655.318295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.318295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.318295 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -199.503 Base-Backbone interact. energy: 0.221 local terms energy: -242.921884 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -535.923453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.923453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923453 (E_RNA) where: Base-Base interactions energy: -325.921 where: short stacking energy: -162.121 Base-Backbone interact. energy: 0.205 local terms energy: -210.208252 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -484.790854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.790854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.790854 (E_RNA) where: Base-Base interactions energy: -284.020 where: short stacking energy: -150.410 Base-Backbone interact. energy: 0.323 local terms energy: -201.093807 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -390.058827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.058827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.058827 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -107.929 Base-Backbone interact. energy: 0.319 local terms energy: -176.738748 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -27.751 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -402.615121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.615121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.615121 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -108.455 Base-Backbone interact. energy: -1.359 local terms energy: -175.305741 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -343.430436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.430436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.430436 (E_RNA) where: Base-Base interactions energy: -188.989 where: short stacking energy: -95.441 Base-Backbone interact. energy: 2.023 local terms energy: -156.463568 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -311.318236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.318236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.318236 (E_RNA) where: Base-Base interactions energy: -155.199 where: short stacking energy: -92.149 Base-Backbone interact. energy: 1.257 local terms energy: -157.376978 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -192.353360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.353360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.353360 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.574 local terms energy: -144.314437 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -16.420 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -180.466679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.466679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.466679 (E_RNA) where: Base-Base interactions energy: -41.965 where: short stacking energy: -32.688 Base-Backbone interact. energy: 0.722 local terms energy: -139.223022 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: 10.616 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -650.114296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.114296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.114296 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.708 local terms energy: -231.700531 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -631.595062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.595062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.595062 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.783 local terms energy: -234.265879 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -549.420338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.420338 (E_RNA) where: Base-Base interactions energy: -326.368 where: short stacking energy: -167.464 Base-Backbone interact. energy: -1.995 local terms energy: -221.056434 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -500.794344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.794344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.794344 (E_RNA) where: Base-Base interactions energy: -323.198 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.678 local terms energy: -176.918844 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -435.301126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.301126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.301126 (E_RNA) where: Base-Base interactions energy: -243.715 where: short stacking energy: -111.864 Base-Backbone interact. energy: 0.778 local terms energy: -192.364068 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -22.820 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -325.607377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.607377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.607377 (E_RNA) where: Base-Base interactions energy: -161.508 where: short stacking energy: -92.325 Base-Backbone interact. energy: 0.372 local terms energy: -164.471770 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -351.453771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.453771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.453771 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -109.561 Base-Backbone interact. energy: 1.979 local terms energy: -161.089209 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -265.905408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.905408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.905408 (E_RNA) where: Base-Base interactions energy: -129.046 where: short stacking energy: -66.293 Base-Backbone interact. energy: -0.796 local terms energy: -136.064069 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -4.639 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -213.629746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.629746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.629746 (E_RNA) where: Base-Base interactions energy: -87.338 where: short stacking energy: -71.031 Base-Backbone interact. energy: -1.507 local terms energy: -124.784286 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: 0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -196.885494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.885494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.885494 (E_RNA) where: Base-Base interactions energy: -64.923 where: short stacking energy: -50.501 Base-Backbone interact. energy: 2.394 local terms energy: -134.356790 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -666.130651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.130651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.130651 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -214.120 Base-Backbone interact. energy: 1.305 local terms energy: -248.871278 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -70.363 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -626.973959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.973959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.973959 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -186.973 Base-Backbone interact. energy: -0.333 local terms energy: -215.926247 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -33.106 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -526.286074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.286074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.286074 (E_RNA) where: Base-Base interactions energy: -314.680 where: short stacking energy: -166.877 Base-Backbone interact. energy: 0.670 local terms energy: -212.276337 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -519.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.026293 (E_RNA) where: Base-Base interactions energy: -315.835 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.698 local terms energy: -202.492847 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -40.020 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -441.003813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.003813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.003813 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.352 local terms energy: -183.036475 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -354.944221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.944221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.944221 (E_RNA) where: Base-Base interactions energy: -184.762 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.703 local terms energy: -169.479384 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -327.496494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.496494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.496494 (E_RNA) where: Base-Base interactions energy: -174.330 where: short stacking energy: -99.697 Base-Backbone interact. energy: -0.570 local terms energy: -152.597114 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -274.177199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.177199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.177199 (E_RNA) where: Base-Base interactions energy: -133.946 where: short stacking energy: -80.766 Base-Backbone interact. energy: -2.937 local terms energy: -137.293986 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -3.676 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -197.094719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.094719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.094719 (E_RNA) where: Base-Base interactions energy: -67.131 where: short stacking energy: -53.035 Base-Backbone interact. energy: -1.767 local terms energy: -128.196803 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -0.135 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -196.790950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.790950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.790950 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -71.535 Base-Backbone interact. energy: 0.902 local terms energy: -125.585229 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -680.099330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.099330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.099330 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -218.355 Base-Backbone interact. energy: 1.153 local terms energy: -243.443192 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -68.627 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -622.010551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.010551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.010551 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -177.694 Base-Backbone interact. energy: -1.075 local terms energy: -231.492183 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -540.381646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.381646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.381646 (E_RNA) where: Base-Base interactions energy: -326.255 where: short stacking energy: -182.163 Base-Backbone interact. energy: 1.130 local terms energy: -215.256140 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -496.231724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.231724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.231724 (E_RNA) where: Base-Base interactions energy: -291.109 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.789 local terms energy: -204.333730 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -45.081 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -378.974842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.974842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.974842 (E_RNA) where: Base-Base interactions energy: -204.208 where: short stacking energy: -99.572 Base-Backbone interact. energy: 0.576 local terms energy: -175.342333 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -318.427214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.427214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.427214 (E_RNA) where: Base-Base interactions energy: -157.010 where: short stacking energy: -69.503 Base-Backbone interact. energy: -0.956 local terms energy: -160.461310 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -17.411 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -284.062888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.062888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.062888 (E_RNA) where: Base-Base interactions energy: -137.816 where: short stacking energy: -87.076 Base-Backbone interact. energy: 4.236 local terms energy: -150.482914 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -285.808913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.808913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.808913 (E_RNA) where: Base-Base interactions energy: -130.754 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.715 local terms energy: -154.340486 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -191.714352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.714352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.714352 (E_RNA) where: Base-Base interactions energy: -57.719 where: short stacking energy: -41.065 Base-Backbone interact. energy: 0.159 local terms energy: -134.154816 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: 4.234 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -201.790326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.790326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.790326 (E_RNA) where: Base-Base interactions energy: -83.490 where: short stacking energy: -67.187 Base-Backbone interact. energy: 0.435 local terms energy: -118.735135 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -652.032198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.032198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.032198 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -220.697 Base-Backbone interact. energy: 2.035 local terms energy: -251.477744 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -660.060406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.060406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.060406 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -205.856 Base-Backbone interact. energy: -0.399 local terms energy: -237.838068 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -65.598 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -522.019660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.019660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.019660 (E_RNA) where: Base-Base interactions energy: -305.102 where: short stacking energy: -157.899 Base-Backbone interact. energy: -1.003 local terms energy: -215.914990 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -32.189 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -463.266434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.266434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.266434 (E_RNA) where: Base-Base interactions energy: -272.608 where: short stacking energy: -112.151 Base-Backbone interact. energy: -2.063 local terms energy: -188.595351 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -25.802 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -370.380466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.380466 (E_RNA) where: Base-Base interactions energy: -200.779 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.562 local terms energy: -169.039324 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -300.586922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.586922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.586922 (E_RNA) where: Base-Base interactions energy: -152.975 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.687 local terms energy: -146.925204 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -297.053630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.053630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.053630 (E_RNA) where: Base-Base interactions energy: -134.191 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.798 local terms energy: -162.064575 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -273.753386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.753386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.753386 (E_RNA) where: Base-Base interactions energy: -127.659 where: short stacking energy: -77.403 Base-Backbone interact. energy: -0.685 local terms energy: -145.409380 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: 5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -205.016681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.016681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.016681 (E_RNA) where: Base-Base interactions energy: -87.984 where: short stacking energy: -63.849 Base-Backbone interact. energy: -1.160 local terms energy: -115.871890 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: 11.645 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -193.562451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.562451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.562451 (E_RNA) where: Base-Base interactions energy: -64.718 where: short stacking energy: -52.042 Base-Backbone interact. energy: 0.119 local terms energy: -128.962844 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: 2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -655.945999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.945999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.945999 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -206.668 Base-Backbone interact. energy: -0.738 local terms energy: -228.583036 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -61.344 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -637.031421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.031421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.031421 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -208.171 Base-Backbone interact. energy: -0.091 local terms energy: -239.456962 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -516.638493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.638493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.638493 (E_RNA) where: Base-Base interactions energy: -311.257 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.647 local terms energy: -204.734514 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -479.804608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.804608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.804608 (E_RNA) where: Base-Base interactions energy: -295.298 where: short stacking energy: -150.509 Base-Backbone interact. energy: -2.537 local terms energy: -181.969194 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -39.967 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -383.545378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.545378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.545378 (E_RNA) where: Base-Base interactions energy: -197.035 where: short stacking energy: -110.110 Base-Backbone interact. energy: -0.904 local terms energy: -185.606689 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -27.594 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -324.730533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.730533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.730533 (E_RNA) where: Base-Base interactions energy: -148.575 where: short stacking energy: -97.264 Base-Backbone interact. energy: 0.369 local terms energy: -176.524306 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -314.919862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.919862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.919862 (E_RNA) where: Base-Base interactions energy: -143.435 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.647 local terms energy: -170.837526 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -269.666097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.666097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.666097 (E_RNA) where: Base-Base interactions energy: -146.229 where: short stacking energy: -66.136 Base-Backbone interact. energy: -0.391 local terms energy: -123.045642 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -221.027571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.027571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.027571 (E_RNA) where: Base-Base interactions energy: -80.884 where: short stacking energy: -73.278 Base-Backbone interact. energy: -0.307 local terms energy: -139.836675 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -200.445580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.445580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.445580 (E_RNA) where: Base-Base interactions energy: -75.237 where: short stacking energy: -49.928 Base-Backbone interact. energy: 2.504 local terms energy: -127.712029 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -671.668457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.668457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.668457 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -182.718 Base-Backbone interact. energy: -0.567 local terms energy: -240.018311 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -622.382508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.382508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.382508 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -195.300 Base-Backbone interact. energy: -0.099 local terms energy: -231.872307 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -30.467 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: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -511.037502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.037502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.037502 (E_RNA) where: Base-Base interactions energy: -309.054 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.592 local terms energy: -201.391966 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -478.051003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.051003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.051003 (E_RNA) where: Base-Base interactions energy: -287.038 where: short stacking energy: -130.579 Base-Backbone interact. energy: -0.456 local terms energy: -190.557441 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -29.587 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -367.355394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.355394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.355394 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.632 local terms energy: -165.644268 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -309.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.192371 (E_RNA) where: Base-Base interactions energy: -143.097 where: short stacking energy: -92.694 Base-Backbone interact. energy: 3.427 local terms energy: -169.522684 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -305.597116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.597116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.597116 (E_RNA) where: Base-Base interactions energy: -151.452 where: short stacking energy: -102.721 Base-Backbone interact. energy: 6.896 local terms energy: -161.041500 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -17.471 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: 455 Temperature: 1.250000 Total energy: -289.894355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.894355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.894355 (E_RNA) where: Base-Base interactions energy: -146.438 where: short stacking energy: -84.440 Base-Backbone interact. energy: -1.237 local terms energy: -142.219342 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -196.916399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.916399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.916399 (E_RNA) where: Base-Base interactions energy: -69.879 where: short stacking energy: -48.331 Base-Backbone interact. energy: 0.921 local terms energy: -127.959006 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -193.604505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.604505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.604505 (E_RNA) where: Base-Base interactions energy: -65.655 where: short stacking energy: -64.443 Base-Backbone interact. energy: 4.536 local terms energy: -132.484527 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -667.503702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.503702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.503702 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -200.949 Base-Backbone interact. energy: -0.893 local terms energy: -238.514140 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -608.362841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.362841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.362841 (E_RNA) where: Base-Base interactions energy: -383.166 where: short stacking energy: -181.027 Base-Backbone interact. energy: -1.669 local terms energy: -223.527086 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -57.827 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: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -536.263204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.263204 (E_RNA) where: Base-Base interactions energy: -327.639 where: short stacking energy: -188.646 Base-Backbone interact. energy: -2.963 local terms energy: -205.660390 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -498.408944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.408944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.408944 (E_RNA) where: Base-Base interactions energy: -308.190 where: short stacking energy: -140.621 Base-Backbone interact. energy: 4.668 local terms energy: -194.886321 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -419.929080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.929080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.929080 (E_RNA) where: Base-Base interactions energy: -239.529 where: short stacking energy: -141.672 Base-Backbone interact. energy: 2.116 local terms energy: -182.516713 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -30.144 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -302.363304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.363304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363304 (E_RNA) where: Base-Base interactions energy: -154.646 where: short stacking energy: -81.259 Base-Backbone interact. energy: -0.498 local terms energy: -147.219466 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -4.553 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -290.660743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.660743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.660743 (E_RNA) where: Base-Base interactions energy: -147.512 where: short stacking energy: -82.859 Base-Backbone interact. energy: 0.156 local terms energy: -143.303958 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -276.177274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.177274 (E_RNA) where: Base-Base interactions energy: -147.120 where: short stacking energy: -76.842 Base-Backbone interact. energy: -0.377 local terms energy: -128.680178 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -16.116 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -185.161188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.161188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.161188 (E_RNA) where: Base-Base interactions energy: -53.723 where: short stacking energy: -49.397 Base-Backbone interact. energy: -0.424 local terms energy: -131.013985 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -177.133489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.133489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.133489 (E_RNA) where: Base-Base interactions energy: -67.930 where: short stacking energy: -35.731 Base-Backbone interact. energy: 5.435 local terms energy: -114.638614 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: 13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -671.494342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.494342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.494342 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -201.043 Base-Backbone interact. energy: -0.941 local terms energy: -230.751176 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -60.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -591.252183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.252183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.252183 (E_RNA) where: Base-Base interactions energy: -360.914 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.029 local terms energy: -230.309485 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -540.825175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825175 (E_RNA) where: Base-Base interactions energy: -340.715 where: short stacking energy: -180.582 Base-Backbone interact. energy: 0.279 local terms energy: -200.388368 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -46.958 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -512.928232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.928232 (E_RNA) where: Base-Base interactions energy: -304.837 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.922 local terms energy: -207.169385 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -346.544851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.544851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.544851 (E_RNA) where: Base-Base interactions energy: -179.367 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.449 local terms energy: -166.728449 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -19.393 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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -361.074961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.074961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.074961 (E_RNA) where: Base-Base interactions energy: -178.979 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.108 local terms energy: -181.987316 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -298.312827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.312827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.312827 (E_RNA) where: Base-Base interactions energy: -136.832 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.672 local terms energy: -160.808485 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -292.799262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.799262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.799262 (E_RNA) where: Base-Base interactions energy: -130.986 where: short stacking energy: -80.442 Base-Backbone interact. energy: -0.214 local terms energy: -161.599368 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -4.349 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -184.255849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.255849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.255849 (E_RNA) where: Base-Base interactions energy: -45.654 where: short stacking energy: -30.523 Base-Backbone interact. energy: -1.894 local terms energy: -136.708125 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: 7.656 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -195.769285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.769285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.769285 (E_RNA) where: Base-Base interactions energy: -66.922 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.512 local terms energy: -128.334705 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -682.519521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.519521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.519521 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -196.019 Base-Backbone interact. energy: -1.069 local terms energy: -245.636367 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -56.289 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -588.380501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380501 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.325 local terms energy: -227.124097 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -538.059236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.059236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059236 (E_RNA) where: Base-Base interactions energy: -337.175 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.548 local terms energy: -200.335764 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.023 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -452.500294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.500294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.500294 (E_RNA) where: Base-Base interactions energy: -270.768 where: short stacking energy: -138.585 Base-Backbone interact. energy: -0.575 local terms energy: -181.157227 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -367.550457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.550457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.550457 (E_RNA) where: Base-Base interactions energy: -191.360 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.891 local terms energy: -175.299685 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -27.886 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -333.864640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.864640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.864640 (E_RNA) where: Base-Base interactions energy: -171.427 where: short stacking energy: -106.216 Base-Backbone interact. energy: -0.276 local terms energy: -162.161720 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -317.915412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.915412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.915412 (E_RNA) where: Base-Base interactions energy: -175.755 where: short stacking energy: -91.657 Base-Backbone interact. energy: 0.868 local terms energy: -143.028687 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -283.519543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.519543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.519543 (E_RNA) where: Base-Base interactions energy: -141.381 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.786 local terms energy: -141.352965 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: 0.482 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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -197.264142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.264142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.264142 (E_RNA) where: Base-Base interactions energy: -56.114 where: short stacking energy: -44.493 Base-Backbone interact. energy: -1.898 local terms energy: -139.251690 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -1.044 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -182.595003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.595003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.595003 (E_RNA) where: Base-Base interactions energy: -52.354 where: short stacking energy: -44.149 Base-Backbone interact. energy: -1.084 local terms energy: -129.156919 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: 2.703 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: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -673.704133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.704133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.704133 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -209.723 Base-Backbone interact. energy: -0.737 local terms energy: -231.367830 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -591.761459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.761459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761459 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -190.344 Base-Backbone interact. energy: -0.424 local terms energy: -213.398594 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -537.543089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.543089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.543089 (E_RNA) where: Base-Base interactions energy: -329.210 where: short stacking energy: -151.933 Base-Backbone interact. energy: 1.155 local terms energy: -209.488274 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -449.605809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.605809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.605809 (E_RNA) where: Base-Base interactions energy: -254.984 where: short stacking energy: -118.769 Base-Backbone interact. energy: -1.265 local terms energy: -193.356646 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -374.515712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515712 (E_RNA) where: Base-Base interactions energy: -188.434 where: short stacking energy: -120.498 Base-Backbone interact. energy: -0.455 local terms energy: -185.626924 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -353.450202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.450202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.450202 (E_RNA) where: Base-Base interactions energy: -195.240 where: short stacking energy: -107.807 Base-Backbone interact. energy: 1.138 local terms energy: -159.347525 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -295.450894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.450894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.450894 (E_RNA) where: Base-Base interactions energy: -141.193 where: short stacking energy: -77.681 Base-Backbone interact. energy: 1.573 local terms energy: -155.830596 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -280.091405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.091405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.091405 (E_RNA) where: Base-Base interactions energy: -144.740 where: short stacking energy: -72.881 Base-Backbone interact. energy: 3.387 local terms energy: -138.738900 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -243.429974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.429974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.429974 (E_RNA) where: Base-Base interactions energy: -119.607 where: short stacking energy: -73.542 Base-Backbone interact. energy: -1.619 local terms energy: -122.203861 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: 4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -182.119553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.119553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.119553 (E_RNA) where: Base-Base interactions energy: -54.114 where: short stacking energy: -50.610 Base-Backbone interact. energy: 0.625 local terms energy: -128.630676 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -667.348964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.348964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.348964 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -194.944 Base-Backbone interact. energy: -0.535 local terms energy: -234.786717 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -64.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -631.550814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.550814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.550814 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -182.657 Base-Backbone interact. energy: -1.691 local terms energy: -235.140972 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -63.965 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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -539.816788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.816788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.816788 (E_RNA) where: Base-Base interactions energy: -335.971 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.273 local terms energy: -203.572858 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -447.133284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.133284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.133284 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -127.723 Base-Backbone interact. energy: -1.526 local terms energy: -195.327175 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -27.897 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: 460 Temperature: 1.100000 Total energy: -370.921038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.921038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.921038 (E_RNA) where: Base-Base interactions energy: -188.783 where: short stacking energy: -116.337 Base-Backbone interact. energy: -1.190 local terms energy: -180.948029 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -17.761 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -304.745238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.745238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.745238 (E_RNA) where: Base-Base interactions energy: -140.795 where: short stacking energy: -99.656 Base-Backbone interact. energy: 1.002 local terms energy: -164.953019 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -321.066277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.066277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.066277 (E_RNA) where: Base-Base interactions energy: -153.913 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.096 local terms energy: -167.057138 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -289.216333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.216333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.216333 (E_RNA) where: Base-Base interactions energy: -129.528 where: short stacking energy: -73.431 Base-Backbone interact. energy: -0.848 local terms energy: -158.840861 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -276.529543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.529543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.529543 (E_RNA) where: Base-Base interactions energy: -134.146 where: short stacking energy: -67.935 Base-Backbone interact. energy: 0.908 local terms energy: -143.290738 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -4.470 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -176.891057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.891057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.891057 (E_RNA) where: Base-Base interactions energy: -37.268 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.123 local terms energy: -139.499387 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -670.845715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.845715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.845715 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -191.421 Base-Backbone interact. energy: -1.097 local terms energy: -228.147420 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -625.342688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.342688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.342688 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -191.985 Base-Backbone interact. energy: -0.258 local terms energy: -232.544781 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -64.753 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: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -506.779900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.779900 (E_RNA) where: Base-Base interactions energy: -303.745 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.171 local terms energy: -202.863865 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -23.624 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: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -446.782961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.782961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.782961 (E_RNA) where: Base-Base interactions energy: -253.807 where: short stacking energy: -130.378 Base-Backbone interact. energy: 1.095 local terms energy: -194.071162 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -369.297706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.297706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.297706 (E_RNA) where: Base-Base interactions energy: -197.029 where: short stacking energy: -119.086 Base-Backbone interact. energy: -0.419 local terms energy: -171.849782 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -26.050 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -343.896668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.896668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.896668 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -86.334 Base-Backbone interact. energy: 0.486 local terms energy: -158.291976 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -16.516 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -293.648725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.648725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.648725 (E_RNA) where: Base-Base interactions energy: -148.592 where: short stacking energy: -77.279 Base-Backbone interact. energy: 0.925 local terms energy: -145.981191 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -316.265813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.265813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.265813 (E_RNA) where: Base-Base interactions energy: -160.783 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.868 local terms energy: -154.615274 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -271.154707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.154707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.154707 (E_RNA) where: Base-Base interactions energy: -133.297 where: short stacking energy: -67.772 Base-Backbone interact. energy: 1.171 local terms energy: -139.028653 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: 4.490 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -180.634207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.634207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.634207 (E_RNA) where: Base-Base interactions energy: -55.422 where: short stacking energy: -46.668 Base-Backbone interact. energy: -0.336 local terms energy: -124.876069 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -17.664 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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -684.331826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.331826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.331826 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -209.354 Base-Backbone interact. energy: -0.601 local terms energy: -245.477758 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -629.313896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.313896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.313896 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.537 local terms energy: -217.916904 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -521.405751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.405751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.405751 (E_RNA) where: Base-Base interactions energy: -321.992 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.464 local terms energy: -198.949138 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -448.062930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.062930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.062930 (E_RNA) where: Base-Base interactions energy: -273.226 where: short stacking energy: -139.754 Base-Backbone interact. energy: 0.132 local terms energy: -174.968879 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -373.743168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.743168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.743168 (E_RNA) where: Base-Base interactions energy: -191.294 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.080 local terms energy: -182.369876 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -380.877964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.877964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.877964 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.658 local terms energy: -170.567216 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -294.638533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.638533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.638533 (E_RNA) where: Base-Base interactions energy: -143.137 where: short stacking energy: -92.243 Base-Backbone interact. energy: -0.800 local terms energy: -150.701528 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -7.700 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -225.375758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.375758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.375758 (E_RNA) where: Base-Base interactions energy: -94.694 where: short stacking energy: -53.592 Base-Backbone interact. energy: -1.085 local terms energy: -129.597285 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -15.378 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -260.045643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.045643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.045643 (E_RNA) where: Base-Base interactions energy: -129.083 where: short stacking energy: -67.532 Base-Backbone interact. energy: -0.871 local terms energy: -130.091581 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: 2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -176.900133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.900133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.900133 (E_RNA) where: Base-Base interactions energy: -60.217 where: short stacking energy: -47.655 Base-Backbone interact. energy: -0.696 local terms energy: -115.986934 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: 14.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -684.312676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.312676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.312676 (E_RNA) where: Base-Base interactions energy: -447.591 where: short stacking energy: -215.026 Base-Backbone interact. energy: -0.204 local terms energy: -236.516982 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -65.013 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: 463 Temperature: 0.950000 Total energy: -630.967976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.967976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.967976 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -201.101 Base-Backbone interact. energy: -0.237 local terms energy: -245.104692 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -526.522694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.522694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.522694 (E_RNA) where: Base-Base interactions energy: -319.541 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.215 local terms energy: -206.766988 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -50.819 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -433.771119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.771119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.771119 (E_RNA) where: Base-Base interactions energy: -261.442 where: short stacking energy: -134.172 Base-Backbone interact. energy: -0.586 local terms energy: -171.742836 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -423.464414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.464414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.464414 (E_RNA) where: Base-Base interactions energy: -231.279 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.135 local terms energy: -192.050433 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -346.955586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.955586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.955586 (E_RNA) where: Base-Base interactions energy: -174.258 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.946 local terms energy: -171.751677 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -280.532329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.532329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.532329 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -77.958 Base-Backbone interact. energy: 2.305 local terms energy: -151.128928 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -285.699321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.699321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.699321 (E_RNA) where: Base-Base interactions energy: -125.614 where: short stacking energy: -86.420 Base-Backbone interact. energy: 0.027 local terms energy: -160.112580 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -11.772 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -234.070106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.070106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.070106 (E_RNA) where: Base-Base interactions energy: -89.180 where: short stacking energy: -71.546 Base-Backbone interact. energy: 0.702 local terms energy: -145.592167 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -176.495507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.495507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.495507 (E_RNA) where: Base-Base interactions energy: -47.731 where: short stacking energy: -41.520 Base-Backbone interact. energy: -1.967 local terms energy: -126.797925 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: 6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -670.432389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.432389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.432389 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -220.761 Base-Backbone interact. energy: 1.084 local terms energy: -242.004865 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -614.117154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.117154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.117154 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.462 local terms energy: -224.808959 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -547.139124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139124 (E_RNA) where: Base-Base interactions energy: -349.178 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.208 local terms energy: -197.753549 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -463.984471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.984471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984471 (E_RNA) where: Base-Base interactions energy: -254.034 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.511 local terms energy: -209.439406 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -362.613213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.613213 (E_RNA) where: Base-Base interactions energy: -181.569 where: short stacking energy: -97.970 Base-Backbone interact. energy: 2.023 local terms energy: -183.067640 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -19.559 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -385.948246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948246 (E_RNA) where: Base-Base interactions energy: -213.890 where: short stacking energy: -130.283 Base-Backbone interact. energy: 0.214 local terms energy: -172.272496 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -29.403 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -283.156435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.156435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.156435 (E_RNA) where: Base-Base interactions energy: -140.443 where: short stacking energy: -85.000 Base-Backbone interact. energy: 0.623 local terms energy: -143.336201 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -8.416 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: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -283.493504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.493504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.493504 (E_RNA) where: Base-Base interactions energy: -144.773 where: short stacking energy: -89.094 Base-Backbone interact. energy: -0.701 local terms energy: -138.019329 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -21.662 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -198.921009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.921009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.921009 (E_RNA) where: Base-Base interactions energy: -63.167 where: short stacking energy: -44.316 Base-Backbone interact. energy: -0.553 local terms energy: -135.201132 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -189.085855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.085855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.085855 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -47.475 Base-Backbone interact. energy: 1.510 local terms energy: -132.756532 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: 5.338 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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -681.376280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.376280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.376280 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -192.883 Base-Backbone interact. energy: -0.764 local terms energy: -240.790460 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -613.686162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686162 (E_RNA) where: Base-Base interactions energy: -383.013 where: short stacking energy: -193.713 Base-Backbone interact. energy: -0.910 local terms energy: -229.763640 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -58.549 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -554.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.508968 (E_RNA) where: Base-Base interactions energy: -355.006 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.069 local terms energy: -199.434556 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -488.005892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.005892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.005892 (E_RNA) where: Base-Base interactions energy: -281.351 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.775 local terms energy: -205.879704 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -35.853 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -362.949091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.949091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.949091 (E_RNA) where: Base-Base interactions energy: -194.947 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.911 local terms energy: -167.090701 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -24.314 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -418.811190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.811190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.811190 (E_RNA) where: Base-Base interactions energy: -236.646 where: short stacking energy: -113.632 Base-Backbone interact. energy: 0.105 local terms energy: -182.270455 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -284.031391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.031391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.031391 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -80.140 Base-Backbone interact. energy: 2.950 local terms energy: -147.696481 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -288.917344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.917344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.917344 (E_RNA) where: Base-Base interactions energy: -121.338 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.528 local terms energy: -167.051326 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -203.153606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.153606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.153606 (E_RNA) where: Base-Base interactions energy: -71.021 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.620 local terms energy: -131.512285 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -189.285407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.285407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.285407 (E_RNA) where: Base-Base interactions energy: -78.664 where: short stacking energy: -62.690 Base-Backbone interact. energy: -1.555 local terms energy: -109.065603 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: 11.145 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: 466 Temperature: 0.900000 Total energy: -676.213021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.213021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.213021 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -202.996 Base-Backbone interact. energy: 1.721 local terms energy: -233.718473 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -614.483923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.483923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.483923 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -183.907 Base-Backbone interact. energy: -0.539 local terms energy: -239.249565 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -548.736629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736629 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -182.330 Base-Backbone interact. energy: -0.550 local terms energy: -222.802701 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -59.980 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -470.426893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.426893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.426893 (E_RNA) where: Base-Base interactions energy: -279.346 where: short stacking energy: -126.816 Base-Backbone interact. energy: -0.068 local terms energy: -191.013531 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -409.864383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.864383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.864383 (E_RNA) where: Base-Base interactions energy: -217.697 where: short stacking energy: -111.264 Base-Backbone interact. energy: 2.061 local terms energy: -194.228380 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -331.556459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.556459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.556459 (E_RNA) where: Base-Base interactions energy: -171.238 where: short stacking energy: -103.561 Base-Backbone interact. energy: -1.037 local terms energy: -159.281170 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -289.792096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.792096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.792096 (E_RNA) where: Base-Base interactions energy: -135.433 where: short stacking energy: -76.923 Base-Backbone interact. energy: 0.572 local terms energy: -154.931061 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -284.702536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.702536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.702536 (E_RNA) where: Base-Base interactions energy: -148.535 where: short stacking energy: -83.231 Base-Backbone interact. energy: 2.146 local terms energy: -138.313647 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -7.409 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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -205.909992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.909992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.909992 (E_RNA) where: Base-Base interactions energy: -85.110 where: short stacking energy: -66.122 Base-Backbone interact. energy: 3.088 local terms energy: -123.887704 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -182.043154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.043154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.043154 (E_RNA) where: Base-Base interactions energy: -54.805 where: short stacking energy: -38.389 Base-Backbone interact. energy: 0.456 local terms energy: -127.693968 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: 8.312 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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -667.114261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.114261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.114261 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -199.773 Base-Backbone interact. energy: -0.686 local terms energy: -231.399230 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -613.970539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.970539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.970539 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -206.167 Base-Backbone interact. energy: -0.548 local terms energy: -235.268435 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -57.696 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -504.124042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.124042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.124042 (E_RNA) where: Base-Base interactions energy: -292.882 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.964 local terms energy: -210.278361 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -469.679464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.679464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.679464 (E_RNA) where: Base-Base interactions energy: -266.597 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.302 local terms energy: -202.781172 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.293 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -380.744891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.744891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.744891 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -108.198 Base-Backbone interact. energy: -0.688 local terms energy: -183.289762 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -333.980979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.980979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.980979 (E_RNA) where: Base-Base interactions energy: -188.149 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.182 local terms energy: -145.650755 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -299.407201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.407201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.407201 (E_RNA) where: Base-Base interactions energy: -158.142 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.648 local terms energy: -140.617408 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -270.697176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.697176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697176 (E_RNA) where: Base-Base interactions energy: -113.120 where: short stacking energy: -69.976 Base-Backbone interact. energy: -0.084 local terms energy: -157.492905 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -191.181403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.181403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.181403 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.449 local terms energy: -117.077466 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: 3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -184.408464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.408464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.408464 (E_RNA) where: Base-Base interactions energy: -56.685 where: short stacking energy: -49.799 Base-Backbone interact. energy: -1.289 local terms energy: -126.434083 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -675.733579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.733579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.733579 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -219.078 Base-Backbone interact. energy: -0.307 local terms energy: -231.613884 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -639.894057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.894057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.894057 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -184.487 Base-Backbone interact. energy: -0.616 local terms energy: -239.281946 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -532.144453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.144453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144453 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -180.101 Base-Backbone interact. energy: -0.520 local terms energy: -211.679929 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -456.144405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.144405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.144405 (E_RNA) where: Base-Base interactions energy: -256.944 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.815 local terms energy: -198.385411 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -388.186876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.186876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.186876 (E_RNA) where: Base-Base interactions energy: -211.416 where: short stacking energy: -118.928 Base-Backbone interact. energy: 0.890 local terms energy: -177.660567 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -369.636125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.636125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636125 (E_RNA) where: Base-Base interactions energy: -198.710 where: short stacking energy: -112.048 Base-Backbone interact. energy: 0.911 local terms energy: -171.837812 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -21.281 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -291.220846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.220846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.220846 (E_RNA) where: Base-Base interactions energy: -136.872 where: short stacking energy: -84.702 Base-Backbone interact. energy: 1.800 local terms energy: -156.148865 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -15.929 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -286.167143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.167143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.167143 (E_RNA) where: Base-Base interactions energy: -132.261 where: short stacking energy: -69.671 Base-Backbone interact. energy: -1.046 local terms energy: -152.859785 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -5.018 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -194.484632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.484632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.484632 (E_RNA) where: Base-Base interactions energy: -52.863 where: short stacking energy: -53.363 Base-Backbone interact. energy: 0.357 local terms energy: -141.977956 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -3.241 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -196.577754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.577754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.577754 (E_RNA) where: Base-Base interactions energy: -91.178 where: short stacking energy: -67.007 Base-Backbone interact. energy: 2.177 local terms energy: -107.576585 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: 1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -678.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.763442 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -208.821 Base-Backbone interact. energy: -0.548 local terms energy: -240.450589 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -622.172927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.172927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.172927 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -191.957 Base-Backbone interact. energy: -0.484 local terms energy: -228.078989 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -51.536 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -539.101713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.101713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.101713 (E_RNA) where: Base-Base interactions energy: -325.184 where: short stacking energy: -189.232 Base-Backbone interact. energy: -0.092 local terms energy: -213.826100 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -497.051920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051920 (E_RNA) where: Base-Base interactions energy: -307.452 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.524 local terms energy: -189.076130 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -46.697 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -392.387451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.387451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.387451 (E_RNA) where: Base-Base interactions energy: -207.901 where: short stacking energy: -126.525 Base-Backbone interact. energy: 0.632 local terms energy: -185.118541 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -28.458 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -345.227869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.227869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.227869 (E_RNA) where: Base-Base interactions energy: -179.720 where: short stacking energy: -104.037 Base-Backbone interact. energy: -0.661 local terms energy: -164.847175 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -17.622 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -313.877071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.877071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.877071 (E_RNA) where: Base-Base interactions energy: -153.275 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.473 local terms energy: -160.128735 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -284.137827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.137827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.137827 (E_RNA) where: Base-Base interactions energy: -111.787 where: short stacking energy: -63.708 Base-Backbone interact. energy: 0.254 local terms energy: -172.604965 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -10.649 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: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -202.025697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.025697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.025697 (E_RNA) where: Base-Base interactions energy: -61.126 where: short stacking energy: -57.051 Base-Backbone interact. energy: -3.282 local terms energy: -137.617149 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -180.432744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.432744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.432744 (E_RNA) where: Base-Base interactions energy: -46.069 where: short stacking energy: -46.069 Base-Backbone interact. energy: -0.646 local terms energy: -133.717678 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: 18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -679.734446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.734446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.734446 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -206.559 Base-Backbone interact. energy: -0.171 local terms energy: -244.347451 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -622.917470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.917470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.917470 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -181.195 Base-Backbone interact. energy: -1.094 local terms energy: -224.780939 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -35.126 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -507.722266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722266 (E_RNA) where: Base-Base interactions energy: -297.719 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.549 local terms energy: -209.454222 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -504.482222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.482222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.482222 (E_RNA) where: Base-Base interactions energy: -308.018 where: short stacking energy: -152.263 Base-Backbone interact. energy: 0.280 local terms energy: -196.743957 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -415.633901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.633901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.633901 (E_RNA) where: Base-Base interactions energy: -234.616 where: short stacking energy: -119.274 Base-Backbone interact. energy: 0.957 local terms energy: -181.975698 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -26.610 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -326.075082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.075082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.075082 (E_RNA) where: Base-Base interactions energy: -165.390 where: short stacking energy: -97.812 Base-Backbone interact. energy: 1.861 local terms energy: -162.546975 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -27.386 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -276.907706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.907706 (E_RNA) where: Base-Base interactions energy: -136.044 where: short stacking energy: -74.713 Base-Backbone interact. energy: 0.395 local terms energy: -141.258290 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -301.643314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.643314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.643314 (E_RNA) where: Base-Base interactions energy: -147.847 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.143 local terms energy: -153.653172 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -201.791453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.791453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.791453 (E_RNA) where: Base-Base interactions energy: -71.992 where: short stacking energy: -70.640 Base-Backbone interact. energy: -2.254 local terms energy: -127.545623 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -183.258777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.258777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.258777 (E_RNA) where: Base-Base interactions energy: -64.574 where: short stacking energy: -41.015 Base-Backbone interact. energy: -0.324 local terms energy: -118.360677 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: 9.517 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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -664.963704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.963704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.963704 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -202.419 Base-Backbone interact. energy: -0.730 local terms energy: -236.974561 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -69.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -603.660912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660912 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -183.781 Base-Backbone interact. energy: -0.230 local terms energy: -217.845433 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -32.502 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: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -521.076368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.076368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.076368 (E_RNA) where: Base-Base interactions energy: -297.785 where: short stacking energy: -158.200 Base-Backbone interact. energy: 0.655 local terms energy: -223.945513 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -481.033578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.033578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.033578 (E_RNA) where: Base-Base interactions energy: -282.069 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.419 local terms energy: -198.545593 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -37.420 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: 471 Temperature: 1.100000 Total energy: -408.708159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.708159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.708159 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.450 local terms energy: -182.811367 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -327.015507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.015507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.015507 (E_RNA) where: Base-Base interactions energy: -140.582 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.948 local terms energy: -185.484984 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -333.684189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.684189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.684189 (E_RNA) where: Base-Base interactions energy: -173.732 where: short stacking energy: -99.674 Base-Backbone interact. energy: 0.080 local terms energy: -160.031386 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -299.507579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.507579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.507579 (E_RNA) where: Base-Base interactions energy: -152.812 where: short stacking energy: -84.512 Base-Backbone interact. energy: -1.530 local terms energy: -145.166043 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -13.100 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -188.212587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.212587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.212587 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -45.496 Base-Backbone interact. energy: -1.638 local terms energy: -139.829736 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -197.292793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.292793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.292793 (E_RNA) where: Base-Base interactions energy: -57.808 where: short stacking energy: -53.553 Base-Backbone interact. energy: 3.821 local terms energy: -143.305816 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -668.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.966833 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -202.018 Base-Backbone interact. energy: -1.183 local terms energy: -239.709514 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -65.088 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: 472 Temperature: 0.950000 Total energy: -606.839197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.839197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839197 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -181.640 Base-Backbone interact. energy: -0.241 local terms energy: -234.126119 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -32.056 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -518.697458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.697458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.697458 (E_RNA) where: Base-Base interactions energy: -323.641 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.838 local terms energy: -194.218335 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -30.557 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: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -502.945928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.945928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945928 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.109 local terms energy: -190.328127 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -426.407598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.407598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.407598 (E_RNA) where: Base-Base interactions energy: -229.181 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.304 local terms energy: -196.922367 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -23.973 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -325.636229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.636229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.636229 (E_RNA) where: Base-Base interactions energy: -166.601 where: short stacking energy: -102.395 Base-Backbone interact. energy: -1.149 local terms energy: -157.886910 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -9.783 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: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -334.054108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.054108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.054108 (E_RNA) where: Base-Base interactions energy: -178.824 where: short stacking energy: -88.488 Base-Backbone interact. energy: 0.968 local terms energy: -156.198177 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -278.633347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.633347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.633347 (E_RNA) where: Base-Base interactions energy: -146.882 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.949 local terms energy: -130.802199 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -193.417215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.417215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.417215 (E_RNA) where: Base-Base interactions energy: -66.987 where: short stacking energy: -58.603 Base-Backbone interact. energy: 1.973 local terms energy: -128.403887 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -169.248363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.248363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.248363 (E_RNA) where: Base-Base interactions energy: -42.956 where: short stacking energy: -41.023 Base-Backbone interact. energy: 0.159 local terms energy: -126.451342 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -670.689058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.689058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.689058 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -203.516 Base-Backbone interact. energy: -0.771 local terms energy: -236.803029 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -62.215 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -614.515996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.515996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.515996 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.469 local terms energy: -216.642642 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -513.184150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.184150 (E_RNA) where: Base-Base interactions energy: -310.834 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.651 local terms energy: -201.699256 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -39.461 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -521.152997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.152997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.152997 (E_RNA) where: Base-Base interactions energy: -316.637 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.309 local terms energy: -204.207210 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -24.717 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -412.408354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.408354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.408354 (E_RNA) where: Base-Base interactions energy: -243.797 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.375 local terms energy: -168.235411 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -336.433194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.433194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.433194 (E_RNA) where: Base-Base interactions energy: -171.047 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.768 local terms energy: -164.618819 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -342.093547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.093547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.093547 (E_RNA) where: Base-Base interactions energy: -177.837 where: short stacking energy: -104.439 Base-Backbone interact. energy: -2.084 local terms energy: -162.173171 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -272.893043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.893043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.893043 (E_RNA) where: Base-Base interactions energy: -126.812 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.113 local terms energy: -145.967916 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -1.821 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -204.486829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.486829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.486829 (E_RNA) where: Base-Base interactions energy: -66.315 where: short stacking energy: -49.444 Base-Backbone interact. energy: 0.346 local terms energy: -138.517524 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -25.982 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -173.645084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.645084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.645084 (E_RNA) where: Base-Base interactions energy: -40.410 where: short stacking energy: -28.823 Base-Backbone interact. energy: 0.623 local terms energy: -133.857568 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: 10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -679.805715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.805715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.805715 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -203.902 Base-Backbone interact. energy: -0.757 local terms energy: -248.663276 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -623.960654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.960654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.960654 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -183.730 Base-Backbone interact. energy: -0.707 local terms energy: -224.028482 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -31.103 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: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -526.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.830265 (E_RNA) where: Base-Base interactions energy: -311.698 where: short stacking energy: -150.760 Base-Backbone interact. energy: -2.114 local terms energy: -213.018138 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -46.678 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -518.422508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422508 (E_RNA) where: Base-Base interactions energy: -305.758 where: short stacking energy: -171.749 Base-Backbone interact. energy: -1.143 local terms energy: -211.521704 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -57.320 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -440.571204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.571204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.571204 (E_RNA) where: Base-Base interactions energy: -256.454 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.140 local terms energy: -183.976884 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -324.518427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.518427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.518427 (E_RNA) where: Base-Base interactions energy: -164.714 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.253 local terms energy: -159.551804 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -11.750 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -296.031107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.031107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.031107 (E_RNA) where: Base-Base interactions energy: -142.523 where: short stacking energy: -81.533 Base-Backbone interact. energy: 0.795 local terms energy: -154.302280 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -265.570890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.570890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.570890 (E_RNA) where: Base-Base interactions energy: -122.698 where: short stacking energy: -72.390 Base-Backbone interact. energy: 1.477 local terms energy: -144.349574 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -202.182573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.182573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.182573 (E_RNA) where: Base-Base interactions energy: -76.468 where: short stacking energy: -69.723 Base-Backbone interact. energy: 0.905 local terms energy: -126.619452 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -4.359 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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -184.945450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.945450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.945450 (E_RNA) where: Base-Base interactions energy: -55.518 where: short stacking energy: -51.241 Base-Backbone interact. energy: 0.186 local terms energy: -129.612780 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -2.099 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -672.628916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.628916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.628916 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -205.779 Base-Backbone interact. energy: -0.781 local terms energy: -230.566843 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -29.359 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -627.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.775604 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -205.372 Base-Backbone interact. energy: -0.167 local terms energy: -228.081873 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -556.449213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449213 (E_RNA) where: Base-Base interactions energy: -340.386 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.436 local terms energy: -215.627074 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -29.232 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -533.413561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.413561 (E_RNA) where: Base-Base interactions energy: -322.426 where: short stacking energy: -174.901 Base-Backbone interact. energy: 0.875 local terms energy: -211.862809 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -47.238 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: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -418.871059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.871059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.871059 (E_RNA) where: Base-Base interactions energy: -234.771 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.497 local terms energy: -183.603883 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -328.769768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.769768 (E_RNA) where: Base-Base interactions energy: -163.539 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.744 local terms energy: -164.485913 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -9.872 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -305.179902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.179902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.179902 (E_RNA) where: Base-Base interactions energy: -155.681 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.814 local terms energy: -148.685416 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -5.318 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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -219.885838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.885838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.885838 (E_RNA) where: Base-Base interactions energy: -72.871 where: short stacking energy: -63.579 Base-Backbone interact. energy: 0.014 local terms energy: -147.028969 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -3.843 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -285.662559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.662559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.662559 (E_RNA) where: Base-Base interactions energy: -141.608 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.105 local terms energy: -143.949512 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -178.834143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.834143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.834143 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.637 local terms energy: -128.046013 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: 4.968 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -674.656975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.656975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.656975 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -211.439 Base-Backbone interact. energy: -0.702 local terms energy: -243.465503 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -634.869604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.869604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.869604 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -204.321 Base-Backbone interact. energy: 0.099 local terms energy: -222.193779 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -538.010300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.010300 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -187.643 Base-Backbone interact. energy: -0.267 local terms energy: -224.837679 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -519.216954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.216954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216954 (E_RNA) where: Base-Base interactions energy: -315.454 where: short stacking energy: -144.411 Base-Backbone interact. energy: 0.404 local terms energy: -204.167619 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -440.630387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.630387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.630387 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -146.802 Base-Backbone interact. energy: -1.932 local terms energy: -195.098757 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -349.000081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.000081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.000081 (E_RNA) where: Base-Base interactions energy: -190.818 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.949 local terms energy: -157.232348 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -306.877694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.877694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.877694 (E_RNA) where: Base-Base interactions energy: -159.849 where: short stacking energy: -81.423 Base-Backbone interact. energy: -1.422 local terms energy: -145.607338 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -236.499074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.499074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.499074 (E_RNA) where: Base-Base interactions energy: -82.425 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.331 local terms energy: -153.742988 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -30.623 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -271.108704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.108704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.108704 (E_RNA) where: Base-Base interactions energy: -144.535 where: short stacking energy: -72.564 Base-Backbone interact. energy: -0.632 local terms energy: -125.941158 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -174.109382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.109382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.109382 (E_RNA) where: Base-Base interactions energy: -53.830 where: short stacking energy: -46.667 Base-Backbone interact. energy: -2.262 local terms energy: -118.017397 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: 3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -675.597033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.597033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.597033 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -207.715 Base-Backbone interact. energy: -0.544 local terms energy: -246.990875 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -633.360101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.360101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.360101 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -190.738 Base-Backbone interact. energy: -0.363 local terms energy: -232.692223 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -536.304638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.304638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304638 (E_RNA) where: Base-Base interactions energy: -306.826 where: short stacking energy: -170.666 Base-Backbone interact. energy: -3.073 local terms energy: -226.405919 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -536.460239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.460239 (E_RNA) where: Base-Base interactions energy: -324.957 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.421 local terms energy: -211.082195 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -406.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.964968 (E_RNA) where: Base-Base interactions energy: -217.530 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.225 local terms energy: -189.210412 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -323.207941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.207941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.207941 (E_RNA) where: Base-Base interactions energy: -167.938 where: short stacking energy: -87.991 Base-Backbone interact. energy: 0.264 local terms energy: -155.533929 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -13.631 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: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -292.607263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.607263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.607263 (E_RNA) where: Base-Base interactions energy: -141.147 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.976 local terms energy: -150.484002 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -5.800 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -272.031347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.031347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.031347 (E_RNA) where: Base-Base interactions energy: -126.018 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.692 local terms energy: -145.321507 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -188.045325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.045325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.045325 (E_RNA) where: Base-Base interactions energy: -54.341 where: short stacking energy: -49.106 Base-Backbone interact. energy: -1.684 local terms energy: -132.020325 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: 9.779 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -212.318606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.318606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.318606 (E_RNA) where: Base-Base interactions energy: -94.967 where: short stacking energy: -58.685 Base-Backbone interact. energy: -1.190 local terms energy: -116.161751 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.487 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -665.200269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.200269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.200269 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -215.475 Base-Backbone interact. energy: 0.149 local terms energy: -232.882123 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -64.094 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -637.704120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.704120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.704120 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.984 local terms energy: -237.290351 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -58.511 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: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -557.611710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.611710 (E_RNA) where: Base-Base interactions energy: -334.418 where: short stacking energy: -185.143 Base-Backbone interact. energy: -0.324 local terms energy: -222.869913 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -27.137 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -532.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358603 (E_RNA) where: Base-Base interactions energy: -319.945 where: short stacking energy: -167.512 Base-Backbone interact. energy: 0.706 local terms energy: -213.119603 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -46.533 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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -383.863511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.863511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.863511 (E_RNA) where: Base-Base interactions energy: -206.950 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.719 local terms energy: -176.194817 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -17.118 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: 478 Temperature: 1.150000 Total energy: -365.988059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.988059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.988059 (E_RNA) where: Base-Base interactions energy: -191.742 where: short stacking energy: -100.013 Base-Backbone interact. energy: -1.185 local terms energy: -173.061616 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -16.266 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -302.325709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.325709 (E_RNA) where: Base-Base interactions energy: -140.554 where: short stacking energy: -81.520 Base-Backbone interact. energy: -1.387 local terms energy: -160.384909 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -284.453109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.453109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.453109 (E_RNA) where: Base-Base interactions energy: -125.204 where: short stacking energy: -66.776 Base-Backbone interact. energy: -2.307 local terms energy: -156.942462 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -182.458843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.458843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.458843 (E_RNA) where: Base-Base interactions energy: -61.391 where: short stacking energy: -52.679 Base-Backbone interact. energy: -1.556 local terms energy: -119.511810 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: 14.718 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: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -177.869299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.869299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.869299 (E_RNA) where: Base-Base interactions energy: -49.355 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.105 local terms energy: -128.408949 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: 9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -664.996484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.996484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.996484 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -208.413 Base-Backbone interact. energy: -1.099 local terms energy: -234.880519 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -66.702 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -613.700532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.700532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.700532 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.302 local terms energy: -211.088355 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -21.763 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: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -560.751530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.751530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751530 (E_RNA) where: Base-Base interactions energy: -313.667 where: short stacking energy: -185.673 Base-Backbone interact. energy: -1.788 local terms energy: -245.296599 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -504.542306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.542306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542306 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.593 local terms energy: -202.021064 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -37.558 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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -339.165590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.165590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.165590 (E_RNA) where: Base-Base interactions energy: -175.734 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.647 local terms energy: -162.784794 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -16.989 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: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -322.366456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.366456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.366456 (E_RNA) where: Base-Base interactions energy: -166.688 where: short stacking energy: -100.713 Base-Backbone interact. energy: 7.010 local terms energy: -162.688655 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -356.184201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.184201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.184201 (E_RNA) where: Base-Base interactions energy: -188.010 where: short stacking energy: -97.327 Base-Backbone interact. energy: -1.158 local terms energy: -167.017037 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -276.564606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.564606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564606 (E_RNA) where: Base-Base interactions energy: -137.755 where: short stacking energy: -79.158 Base-Backbone interact. energy: 0.316 local terms energy: -139.125912 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -26.313 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -231.694784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.694784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.694784 (E_RNA) where: Base-Base interactions energy: -77.482 where: short stacking energy: -63.280 Base-Backbone interact. energy: -0.478 local terms energy: -153.735200 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -178.257620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.257620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.257620 (E_RNA) where: Base-Base interactions energy: -55.511 where: short stacking energy: -35.500 Base-Backbone interact. energy: -0.886 local terms energy: -121.860670 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: 4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -669.564714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.564714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.564714 (E_RNA) where: Base-Base interactions energy: -452.350 where: short stacking energy: -205.797 Base-Backbone interact. energy: 3.412 local terms energy: -220.626319 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -632.817009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.817009 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -201.467 Base-Backbone interact. energy: -0.293 local terms energy: -223.106983 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -34.516 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -529.690477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.690477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.690477 (E_RNA) where: Base-Base interactions energy: -308.808 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.506 local terms energy: -220.376849 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -503.305731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.305731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.305731 (E_RNA) where: Base-Base interactions energy: -292.492 where: short stacking energy: -146.213 Base-Backbone interact. energy: 0.658 local terms energy: -211.471270 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -359.242450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.242450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.242450 (E_RNA) where: Base-Base interactions energy: -178.251 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.725 local terms energy: -180.266978 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -337.727891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.727891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.727891 (E_RNA) where: Base-Base interactions energy: -158.731 where: short stacking energy: -110.319 Base-Backbone interact. energy: -0.847 local terms energy: -178.149042 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -369.944936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.944936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.944936 (E_RNA) where: Base-Base interactions energy: -193.519 where: short stacking energy: -96.458 Base-Backbone interact. energy: -0.902 local terms energy: -175.524190 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -21.042 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: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -273.317024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.317024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.317024 (E_RNA) where: Base-Base interactions energy: -131.328 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.548 local terms energy: -141.440379 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -191.042637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.042637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.042637 (E_RNA) where: Base-Base interactions energy: -43.474 where: short stacking energy: -33.803 Base-Backbone interact. energy: -1.281 local terms energy: -146.287801 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: 4.355 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: 480 Temperature: 1.350000 Total energy: -186.415173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.415173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.415173 (E_RNA) where: Base-Base interactions energy: -53.122 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.875 local terms energy: -132.417452 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -658.666871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.666871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.666871 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -203.413 Base-Backbone interact. energy: 0.002 local terms energy: -246.473366 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -642.395700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.395700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.395700 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -200.065 Base-Backbone interact. energy: -0.249 local terms energy: -238.357937 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -540.587859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.587859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.587859 (E_RNA) where: Base-Base interactions energy: -320.904 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.063 local terms energy: -219.620414 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -51.275 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -522.127576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.127576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.127576 (E_RNA) where: Base-Base interactions energy: -307.197 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.405 local terms energy: -214.525910 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -331.646786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.646786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.646786 (E_RNA) where: Base-Base interactions energy: -164.145 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.394 local terms energy: -167.107595 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -383.561276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.561276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.561276 (E_RNA) where: Base-Base interactions energy: -214.154 where: short stacking energy: -108.387 Base-Backbone interact. energy: 0.533 local terms energy: -169.940944 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -333.332860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.332860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.332860 (E_RNA) where: Base-Base interactions energy: -179.123 where: short stacking energy: -91.166 Base-Backbone interact. energy: 1.916 local terms energy: -156.125786 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -9.900 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -312.967203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.967203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.967203 (E_RNA) where: Base-Base interactions energy: -158.642 where: short stacking energy: -90.050 Base-Backbone interact. energy: 2.215 local terms energy: -156.540177 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -191.320726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.320726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.320726 (E_RNA) where: Base-Base interactions energy: -72.928 where: short stacking energy: -50.909 Base-Backbone interact. energy: -1.758 local terms energy: -116.634371 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: 6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -184.549008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.549008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.549008 (E_RNA) where: Base-Base interactions energy: -49.534 where: short stacking energy: -43.542 Base-Backbone interact. energy: 0.293 local terms energy: -135.308523 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -658.744856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.744856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.744856 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -192.597 Base-Backbone interact. energy: -0.309 local terms energy: -226.150287 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -647.603783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.603783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.603783 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -194.918 Base-Backbone interact. energy: -1.703 local terms energy: -237.276905 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -562.379849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.379849 (E_RNA) where: Base-Base interactions energy: -334.938 where: short stacking energy: -178.871 Base-Backbone interact. energy: -0.266 local terms energy: -227.175365 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -548.737834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737834 (E_RNA) where: Base-Base interactions energy: -336.439 where: short stacking energy: -167.259 Base-Backbone interact. energy: -2.320 local terms energy: -209.978730 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -379.811216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.811216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.811216 (E_RNA) where: Base-Base interactions energy: -201.372 where: short stacking energy: -126.856 Base-Backbone interact. energy: -1.601 local terms energy: -176.837336 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -372.961613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.961613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.961613 (E_RNA) where: Base-Base interactions energy: -204.417 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.997 local terms energy: -167.547596 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -21.266 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: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -300.200220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.200220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.200220 (E_RNA) where: Base-Base interactions energy: -151.305 where: short stacking energy: -82.223 Base-Backbone interact. energy: 0.591 local terms energy: -149.486832 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -260.147042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.147042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.147042 (E_RNA) where: Base-Base interactions energy: -128.944 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.325 local terms energy: -130.878261 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -194.070091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.070091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.070091 (E_RNA) where: Base-Base interactions energy: -56.159 where: short stacking energy: -54.071 Base-Backbone interact. energy: 2.754 local terms energy: -140.664894 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -173.530191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.530191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.530191 (E_RNA) where: Base-Base interactions energy: -46.901 where: short stacking energy: -30.682 Base-Backbone interact. energy: -1.879 local terms energy: -124.750040 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: 6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -650.740176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.740176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.740176 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -193.298 Base-Backbone interact. energy: -1.433 local terms energy: -248.507041 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -34.270 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: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -655.229016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.229016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.229016 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -199.583 Base-Backbone interact. energy: -1.434 local terms energy: -237.330182 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -33.462 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -527.598292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.598292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.598292 (E_RNA) where: Base-Base interactions energy: -310.635 where: short stacking energy: -180.188 Base-Backbone interact. energy: 0.282 local terms energy: -217.244671 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -526.944944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.944944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.944944 (E_RNA) where: Base-Base interactions energy: -333.727 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.334 local terms energy: -192.883620 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -46.070 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: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -377.064090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064090 (E_RNA) where: Base-Base interactions energy: -193.777 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.285 local terms energy: -183.002375 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -27.534 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: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -298.755317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.755317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.755317 (E_RNA) where: Base-Base interactions energy: -142.497 where: short stacking energy: -85.433 Base-Backbone interact. energy: -1.878 local terms energy: -154.379950 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -17.481 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -314.824154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.824154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.824154 (E_RNA) where: Base-Base interactions energy: -144.000 where: short stacking energy: -89.421 Base-Backbone interact. energy: 0.432 local terms energy: -171.256219 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -251.708063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.708063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.708063 (E_RNA) where: Base-Base interactions energy: -126.776 where: short stacking energy: -76.405 Base-Backbone interact. energy: 0.884 local terms energy: -125.815950 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -204.612178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.612178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.612178 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -51.005 Base-Backbone interact. energy: 1.189 local terms energy: -154.599693 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -2.090 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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -172.170660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.170660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.170660 (E_RNA) where: Base-Base interactions energy: -59.596 where: short stacking energy: -56.223 Base-Backbone interact. energy: 1.430 local terms energy: -114.004533 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: 4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -658.341134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.341134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.341134 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -206.200 Base-Backbone interact. energy: 0.357 local terms energy: -243.107047 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -69.646 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -651.543595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.543595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.543595 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -196.548 Base-Backbone interact. energy: -0.862 local terms energy: -226.161011 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -59.668 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: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -541.637394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.637394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637394 (E_RNA) where: Base-Base interactions energy: -325.272 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.604 local terms energy: -215.760891 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -480.186096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186096 (E_RNA) where: Base-Base interactions energy: -277.849 where: short stacking energy: -126.524 Base-Backbone interact. energy: -2.552 local terms energy: -199.784857 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -28.163 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: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -409.273650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.273650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.273650 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.840 local terms energy: -189.260941 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -316.027615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.027615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.027615 (E_RNA) where: Base-Base interactions energy: -159.589 where: short stacking energy: -93.326 Base-Backbone interact. energy: 0.545 local terms energy: -156.984001 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -291.112601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.112601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.112601 (E_RNA) where: Base-Base interactions energy: -139.506 where: short stacking energy: -82.275 Base-Backbone interact. energy: 0.423 local terms energy: -152.030021 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -244.159020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.159020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.159020 (E_RNA) where: Base-Base interactions energy: -94.269 where: short stacking energy: -68.820 Base-Backbone interact. energy: -1.474 local terms energy: -148.415219 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -26.435 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: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -194.944125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.944125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.944125 (E_RNA) where: Base-Base interactions energy: -68.877 where: short stacking energy: -59.982 Base-Backbone interact. energy: -2.025 local terms energy: -124.041765 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -185.305507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.305507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.305507 (E_RNA) where: Base-Base interactions energy: -51.514 where: short stacking energy: -41.512 Base-Backbone interact. energy: 2.400 local terms energy: -136.190911 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -654.988440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.988440 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -214.836 Base-Backbone interact. energy: -0.308 local terms energy: -232.363294 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -63.191 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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -648.876457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.876457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.876457 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -184.339 Base-Backbone interact. energy: -0.846 local terms energy: -235.445258 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -38.976 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: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -517.668598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.668598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668598 (E_RNA) where: Base-Base interactions energy: -302.754 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.199 local terms energy: -214.715117 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -54.740 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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -521.872827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872827 (E_RNA) where: Base-Base interactions energy: -316.022 where: short stacking energy: -161.067 Base-Backbone interact. energy: -1.299 local terms energy: -204.551900 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -49.229 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: 485 Temperature: 1.100000 Total energy: -355.548822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.548822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.548822 (E_RNA) where: Base-Base interactions energy: -169.895 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.661 local terms energy: -184.992669 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -28.109 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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -319.012086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.012086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.012086 (E_RNA) where: Base-Base interactions energy: -157.015 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.687 local terms energy: -161.309755 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -298.891200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.891200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.891200 (E_RNA) where: Base-Base interactions energy: -146.612 where: short stacking energy: -87.679 Base-Backbone interact. energy: 2.118 local terms energy: -154.396419 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -12.029 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -213.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.242610 (E_RNA) where: Base-Base interactions energy: -73.497 where: short stacking energy: -65.790 Base-Backbone interact. energy: -0.881 local terms energy: -138.865125 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -4.763 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -194.644240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.644240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.644240 (E_RNA) where: Base-Base interactions energy: -55.690 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.596 local terms energy: -138.357676 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: 5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -196.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.016116 (E_RNA) where: Base-Base interactions energy: -60.916 where: short stacking energy: -57.400 Base-Backbone interact. energy: -1.125 local terms energy: -133.975037 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -633.201672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.201672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.201672 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -206.212 Base-Backbone interact. energy: -0.080 local terms energy: -228.093470 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -652.771504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.771504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.771504 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -194.604 Base-Backbone interact. energy: 1.328 local terms energy: -224.756455 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -58.570 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: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -510.365830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.365830 (E_RNA) where: Base-Base interactions energy: -300.903 where: short stacking energy: -142.432 Base-Backbone interact. energy: 0.513 local terms energy: -209.976248 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -41.655 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: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -517.794055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.794055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.794055 (E_RNA) where: Base-Base interactions energy: -329.886 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.971 local terms energy: -186.936694 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -360.319592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319592 (E_RNA) where: Base-Base interactions energy: -182.579 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.833 local terms energy: -176.907766 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -337.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.121661 (E_RNA) where: Base-Base interactions energy: -185.560 where: short stacking energy: -88.248 Base-Backbone interact. energy: -0.676 local terms energy: -150.886082 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -14.619 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -214.599999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.599999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.599999 (E_RNA) where: Base-Base interactions energy: -62.934 where: short stacking energy: -59.040 Base-Backbone interact. energy: -0.319 local terms energy: -151.347981 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -284.289712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.289712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.289712 (E_RNA) where: Base-Base interactions energy: -150.848 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.639 local terms energy: -132.802487 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -4.639 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: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -185.064888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.064888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.064888 (E_RNA) where: Base-Base interactions energy: -59.137 where: short stacking energy: -56.122 Base-Backbone interact. energy: 2.141 local terms energy: -128.068960 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: 3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -181.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.545286 (E_RNA) where: Base-Base interactions energy: -53.673 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.083 local terms energy: -127.789352 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -624.070699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.070699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.070699 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -200.758 Base-Backbone interact. energy: -0.235 local terms energy: -241.607030 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -32.710 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: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -666.549328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.549328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.549328 (E_RNA) where: Base-Base interactions energy: -446.047 where: short stacking energy: -183.353 Base-Backbone interact. energy: -0.405 local terms energy: -220.097494 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -31.768 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: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -524.074707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.074707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.074707 (E_RNA) where: Base-Base interactions energy: -308.260 where: short stacking energy: -164.691 Base-Backbone interact. energy: -1.636 local terms energy: -214.178421 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -513.640897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.640897 (E_RNA) where: Base-Base interactions energy: -310.894 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.595 local terms energy: -202.152192 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -378.930639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.930639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.930639 (E_RNA) where: Base-Base interactions energy: -215.710 where: short stacking energy: -134.601 Base-Backbone interact. energy: 1.596 local terms energy: -164.816947 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -342.800471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.800471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.800471 (E_RNA) where: Base-Base interactions energy: -179.329 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.331 local terms energy: -163.140955 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -20.052 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: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -235.815421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.815421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.815421 (E_RNA) where: Base-Base interactions energy: -107.185 where: short stacking energy: -74.388 Base-Backbone interact. energy: 0.089 local terms energy: -128.719724 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -11.677 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: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -274.346776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.346776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.346776 (E_RNA) where: Base-Base interactions energy: -122.377 where: short stacking energy: -58.455 Base-Backbone interact. energy: -1.298 local terms energy: -150.670969 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: 2.660 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: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -189.512641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.512641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.512641 (E_RNA) where: Base-Base interactions energy: -58.364 where: short stacking energy: -49.483 Base-Backbone interact. energy: -0.139 local terms energy: -131.009984 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: 5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -180.647886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.647886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.647886 (E_RNA) where: Base-Base interactions energy: -36.395 where: short stacking energy: -34.584 Base-Backbone interact. energy: 0.196 local terms energy: -144.448947 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -672.107959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.107959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.107959 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -203.814 Base-Backbone interact. energy: -1.737 local terms energy: -228.620490 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -61.739 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -600.531969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.531969 (E_RNA) where: Base-Base interactions energy: -367.259 where: short stacking energy: -182.602 Base-Backbone interact. energy: -0.364 local terms energy: -232.908700 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -528.616445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.616445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616445 (E_RNA) where: Base-Base interactions energy: -313.102 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.259 local terms energy: -215.254975 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -49.412 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: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -483.339444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.339444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339444 (E_RNA) where: Base-Base interactions energy: -300.113 where: short stacking energy: -163.152 Base-Backbone interact. energy: 0.661 local terms energy: -183.887169 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -357.159148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.159148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.159148 (E_RNA) where: Base-Base interactions energy: -183.944 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.620 local terms energy: -172.595057 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -376.648713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.648713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.648713 (E_RNA) where: Base-Base interactions energy: -208.392 where: short stacking energy: -116.546 Base-Backbone interact. energy: -1.316 local terms energy: -166.940450 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -335.926990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.926990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.926990 (E_RNA) where: Base-Base interactions energy: -185.569 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.993 local terms energy: -149.364324 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -17.321 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: 488 Temperature: 1.250000 Total energy: -247.347019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.347019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.347019 (E_RNA) where: Base-Base interactions energy: -96.243 where: short stacking energy: -70.075 Base-Backbone interact. energy: -1.344 local terms energy: -149.759560 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -205.383967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.383967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.383967 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -49.465 Base-Backbone interact. energy: 3.956 local terms energy: -130.073043 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: 6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -187.205112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.205112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.205112 (E_RNA) where: Base-Base interactions energy: -52.086 where: short stacking energy: -52.242 Base-Backbone interact. energy: 1.174 local terms energy: -136.292936 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -670.033842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.033842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.033842 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -197.533 Base-Backbone interact. energy: -1.555 local terms energy: -236.297145 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -605.684394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.684394 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -182.011 Base-Backbone interact. energy: -0.375 local terms energy: -222.380017 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -523.745199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.745199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.745199 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.608 local terms energy: -203.066091 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -472.686103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.686103 (E_RNA) where: Base-Base interactions energy: -272.099 where: short stacking energy: -135.695 Base-Backbone interact. energy: -0.188 local terms energy: -200.399259 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -342.342646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.342646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.342646 (E_RNA) where: Base-Base interactions energy: -174.954 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.870 local terms energy: -166.518694 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -396.993964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.993964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.993964 (E_RNA) where: Base-Base interactions energy: -214.098 where: short stacking energy: -117.419 Base-Backbone interact. energy: -0.682 local terms energy: -182.213624 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -323.465908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.465908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.465908 (E_RNA) where: Base-Base interactions energy: -160.025 where: short stacking energy: -91.995 Base-Backbone interact. energy: -1.808 local terms energy: -161.633056 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -16.553 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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -220.476776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.476776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.476776 (E_RNA) where: Base-Base interactions energy: -88.985 where: short stacking energy: -67.093 Base-Backbone interact. energy: -1.418 local terms energy: -130.073932 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -2.640 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: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -216.158030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.158030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.158030 (E_RNA) where: Base-Base interactions energy: -65.855 where: short stacking energy: -64.024 Base-Backbone interact. energy: -0.307 local terms energy: -149.995546 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -201.644379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.644379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.644379 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -43.946 Base-Backbone interact. energy: 0.017 local terms energy: -131.607322 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -674.150551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.150551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.150551 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -212.981 Base-Backbone interact. energy: 0.786 local terms energy: -226.911734 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -611.090578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.090578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.090578 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -185.691 Base-Backbone interact. energy: -0.768 local terms energy: -227.255004 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -512.733998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.733998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.733998 (E_RNA) where: Base-Base interactions energy: -298.946 where: short stacking energy: -150.104 Base-Backbone interact. energy: 0.926 local terms energy: -214.714224 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -479.709534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.709534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.709534 (E_RNA) where: Base-Base interactions energy: -300.244 where: short stacking energy: -164.098 Base-Backbone interact. energy: -1.478 local terms energy: -177.987394 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -370.509220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.509220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.509220 (E_RNA) where: Base-Base interactions energy: -204.485 where: short stacking energy: -115.337 Base-Backbone interact. energy: -1.435 local terms energy: -164.589277 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -318.877986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.877986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877986 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -83.421 Base-Backbone interact. energy: -0.201 local terms energy: -161.867161 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -305.613107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.613107 (E_RNA) where: Base-Base interactions energy: -149.051 where: short stacking energy: -93.941 Base-Backbone interact. energy: -2.700 local terms energy: -153.862326 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -226.241883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.241883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.241883 (E_RNA) where: Base-Base interactions energy: -77.288 where: short stacking energy: -68.168 Base-Backbone interact. energy: -0.386 local terms energy: -148.567422 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -23.775 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -188.682703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.682703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.682703 (E_RNA) where: Base-Base interactions energy: -47.952 where: short stacking energy: -45.351 Base-Backbone interact. energy: -1.445 local terms energy: -139.285560 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: 2.666 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: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -176.417244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.417244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.417244 (E_RNA) where: Base-Base interactions energy: -52.281 where: short stacking energy: -49.523 Base-Backbone interact. energy: -0.743 local terms energy: -123.393276 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -668.851954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.851954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.851954 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -213.143 Base-Backbone interact. energy: -1.122 local terms energy: -224.344056 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -630.118657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.118657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.118657 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -184.117 Base-Backbone interact. energy: -0.148 local terms energy: -225.267438 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -59.314 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: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -503.241680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.241680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.241680 (E_RNA) where: Base-Base interactions energy: -283.102 where: short stacking energy: -146.972 Base-Backbone interact. energy: -1.220 local terms energy: -218.919885 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -38.766 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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -463.090226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.090226 (E_RNA) where: Base-Base interactions energy: -281.306 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.742 local terms energy: -181.042953 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -410.306816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.306816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.306816 (E_RNA) where: Base-Base interactions energy: -238.395 where: short stacking energy: -128.006 Base-Backbone interact. energy: -2.629 local terms energy: -169.282131 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -23.158 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -331.057597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.057597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.057597 (E_RNA) where: Base-Base interactions energy: -167.615 where: short stacking energy: -87.670 Base-Backbone interact. energy: -0.480 local terms energy: -162.963197 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -14.093 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -292.389192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.389192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.389192 (E_RNA) where: Base-Base interactions energy: -137.550 where: short stacking energy: -82.799 Base-Backbone interact. energy: 2.283 local terms energy: -157.122433 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -223.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.465450 (E_RNA) where: Base-Base interactions energy: -75.289 where: short stacking energy: -64.223 Base-Backbone interact. energy: -0.697 local terms energy: -147.479448 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -185.965849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.965849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.965849 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -48.199 Base-Backbone interact. energy: -3.415 local terms energy: -117.682267 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: 7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -191.925710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.925710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.925710 (E_RNA) where: Base-Base interactions energy: -61.584 where: short stacking energy: -46.637 Base-Backbone interact. energy: -0.995 local terms energy: -129.346780 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: 4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -679.780856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.780856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.780856 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -201.483 Base-Backbone interact. energy: -2.434 local terms energy: -242.745954 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -625.325547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.325547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.325547 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -180.133 Base-Backbone interact. energy: -0.457 local terms energy: -222.894817 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -60.111 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: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -512.718351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718351 (E_RNA) where: Base-Base interactions energy: -294.865 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.412 local terms energy: -217.441049 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -523.529881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.529881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529881 (E_RNA) where: Base-Base interactions energy: -302.711 where: short stacking energy: -147.105 Base-Backbone interact. energy: 2.114 local terms energy: -222.932914 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -414.033391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.033391 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.968 local terms energy: -176.860077 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -30.233 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: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -327.021455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.021455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021455 (E_RNA) where: Base-Base interactions energy: -154.825 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.841 local terms energy: -171.355204 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -25.537 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -290.236118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.236118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.236118 (E_RNA) where: Base-Base interactions energy: -128.346 where: short stacking energy: -78.829 Base-Backbone interact. energy: 2.190 local terms energy: -164.079424 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -210.882765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.882765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.882765 (E_RNA) where: Base-Base interactions energy: -70.618 where: short stacking energy: -64.092 Base-Backbone interact. energy: -0.299 local terms energy: -139.966212 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -1.681 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: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -211.342171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.342171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.342171 (E_RNA) where: Base-Base interactions energy: -85.386 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.714 local terms energy: -125.242566 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: 3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -193.892410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.892410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.892410 (E_RNA) where: Base-Base interactions energy: -65.920 where: short stacking energy: -56.130 Base-Backbone interact. energy: 1.153 local terms energy: -129.125548 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -698.509425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.509425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.509425 (E_RNA) where: Base-Base interactions energy: -453.159 where: short stacking energy: -213.611 Base-Backbone interact. energy: -0.933 local terms energy: -244.417387 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -68.999 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -628.925098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.925098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.925098 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -196.536 Base-Backbone interact. energy: -0.433 local terms energy: -221.997598 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -62.827 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -542.877078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.877078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.877078 (E_RNA) where: Base-Base interactions energy: -313.372 where: short stacking energy: -167.016 Base-Backbone interact. energy: -1.427 local terms energy: -228.077514 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -516.701326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.701326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.701326 (E_RNA) where: Base-Base interactions energy: -303.107 where: short stacking energy: -150.098 Base-Backbone interact. energy: 0.668 local terms energy: -214.262527 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -438.426065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.426065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.426065 (E_RNA) where: Base-Base interactions energy: -254.645 where: short stacking energy: -123.705 Base-Backbone interact. energy: 0.238 local terms energy: -184.018441 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -30.501 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: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -329.769424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.769424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.769424 (E_RNA) where: Base-Base interactions energy: -167.777 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.803 local terms energy: -161.188926 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -16.518 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -295.210952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.210952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.210952 (E_RNA) where: Base-Base interactions energy: -148.283 where: short stacking energy: -102.435 Base-Backbone interact. energy: -1.413 local terms energy: -145.514802 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -203.734982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.734982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.734982 (E_RNA) where: Base-Base interactions energy: -71.094 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.663 local terms energy: -131.977705 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: 1.486 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -191.153976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.153976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.153976 (E_RNA) where: Base-Base interactions energy: -63.348 where: short stacking energy: -40.953 Base-Backbone interact. energy: 1.840 local terms energy: -129.646399 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: 5.251 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: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -178.398410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.398410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.398410 (E_RNA) where: Base-Base interactions energy: -58.328 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.276 local terms energy: -119.794151 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: 1.238 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: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -689.696080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.696080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.696080 (E_RNA) where: Base-Base interactions energy: -448.282 where: short stacking energy: -211.736 Base-Backbone interact. energy: -2.080 local terms energy: -239.333610 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -603.297892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.297892 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.906 local terms energy: -229.726373 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -556.368956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368956 (E_RNA) where: Base-Base interactions energy: -339.993 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.800 local terms energy: -215.576306 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -546.156876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156876 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -172.444 Base-Backbone interact. energy: 2.165 local terms energy: -216.456283 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -56.953 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -417.976671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.976671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.976671 (E_RNA) where: Base-Base interactions energy: -231.851 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.763 local terms energy: -185.362241 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -315.675893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.675893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.675893 (E_RNA) where: Base-Base interactions energy: -156.144 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.396 local terms energy: -159.136231 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -14.980 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -303.063546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.063546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.063546 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -84.236 Base-Backbone interact. energy: -0.412 local terms energy: -148.235515 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -228.896736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.896736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.896736 (E_RNA) where: Base-Base interactions energy: -89.069 where: short stacking energy: -73.447 Base-Backbone interact. energy: -0.324 local terms energy: -139.503034 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -206.348657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.348657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.348657 (E_RNA) where: Base-Base interactions energy: -72.245 where: short stacking energy: -50.909 Base-Backbone interact. energy: 0.685 local terms energy: -134.788276 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: 7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -193.984725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.984725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.984725 (E_RNA) where: Base-Base interactions energy: -72.991 where: short stacking energy: -62.314 Base-Backbone interact. energy: -0.333 local terms energy: -120.661526 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -680.872550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.872550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.872550 (E_RNA) where: Base-Base interactions energy: -450.785 where: short stacking energy: -209.803 Base-Backbone interact. energy: 1.527 local terms energy: -231.614714 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -632.828372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.828372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.828372 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -203.936 Base-Backbone interact. energy: -0.754 local terms energy: -217.703962 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -516.952538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.952538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.952538 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -155.029 Base-Backbone interact. energy: 2.023 local terms energy: -211.161060 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -516.303977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.303977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.303977 (E_RNA) where: Base-Base interactions energy: -304.260 where: short stacking energy: -160.212 Base-Backbone interact. energy: -1.011 local terms energy: -211.032821 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -29.901 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: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -448.712470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.712470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712470 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -130.408 Base-Backbone interact. energy: -1.350 local terms energy: -191.884206 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -343.870764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.870764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870764 (E_RNA) where: Base-Base interactions energy: -175.438 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.456 local terms energy: -167.976736 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -322.481577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.481577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.481577 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.969 local terms energy: -158.214300 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -225.059167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.059167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.059167 (E_RNA) where: Base-Base interactions energy: -74.329 where: short stacking energy: -73.539 Base-Backbone interact. energy: -1.556 local terms energy: -149.174308 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -197.372992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.372992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.372992 (E_RNA) where: Base-Base interactions energy: -58.002 where: short stacking energy: -56.993 Base-Backbone interact. energy: 0.232 local terms energy: -139.602680 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -175.111864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.111864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.111864 (E_RNA) where: Base-Base interactions energy: -51.978 where: short stacking energy: -41.123 Base-Backbone interact. energy: -0.660 local terms energy: -122.473805 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: 12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -690.853783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.853783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.853783 (E_RNA) where: Base-Base interactions energy: -454.216 where: short stacking energy: -205.424 Base-Backbone interact. energy: -1.298 local terms energy: -235.340414 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -624.927645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.927645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.927645 (E_RNA) where: Base-Base interactions energy: -399.248 where: short stacking energy: -191.407 Base-Backbone interact. energy: -0.299 local terms energy: -225.380572 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -559.773304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773304 (E_RNA) where: Base-Base interactions energy: -329.586 where: short stacking energy: -172.710 Base-Backbone interact. energy: -1.050 local terms energy: -229.136588 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -514.814104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.814104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.814104 (E_RNA) where: Base-Base interactions energy: -309.480 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.329 local terms energy: -205.004616 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -43.800 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -374.764245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.764245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.764245 (E_RNA) where: Base-Base interactions energy: -194.868 where: short stacking energy: -108.410 Base-Backbone interact. energy: 1.840 local terms energy: -181.736064 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -18.622 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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -416.111764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.111764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.111764 (E_RNA) where: Base-Base interactions energy: -234.537 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.485 local terms energy: -181.090093 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -348.957701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.957701 (E_RNA) where: Base-Base interactions energy: -188.995 where: short stacking energy: -111.644 Base-Backbone interact. energy: 2.124 local terms energy: -162.086955 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -215.245683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.245683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.245683 (E_RNA) where: Base-Base interactions energy: -69.470 where: short stacking energy: -56.069 Base-Backbone interact. energy: 4.433 local terms energy: -150.208397 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -193.101023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.101023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.101023 (E_RNA) where: Base-Base interactions energy: -61.949 where: short stacking energy: -58.226 Base-Backbone interact. energy: 0.003 local terms energy: -131.155492 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -176.472412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.472412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.472412 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -36.361 Base-Backbone interact. energy: 0.359 local terms energy: -129.324407 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: 6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -698.743867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.743867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.743867 (E_RNA) where: Base-Base interactions energy: -457.035 where: short stacking energy: -195.261 Base-Backbone interact. energy: -0.938 local terms energy: -240.771131 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -616.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.369071 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -190.197 Base-Backbone interact. energy: -1.578 local terms energy: -224.078528 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -54.261 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -532.421504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.421504 (E_RNA) where: Base-Base interactions energy: -317.318 where: short stacking energy: -173.240 Base-Backbone interact. energy: 1.889 local terms energy: -216.992691 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -508.204085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.204085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.204085 (E_RNA) where: Base-Base interactions energy: -304.644 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.656 local terms energy: -202.903776 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -402.880723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.880723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.880723 (E_RNA) where: Base-Base interactions energy: -228.485 where: short stacking energy: -114.313 Base-Backbone interact. energy: -0.499 local terms energy: -173.896170 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -451.921103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.921103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.921103 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -127.419 Base-Backbone interact. energy: -1.662 local terms energy: -159.450333 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -28.505 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -355.479534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.479534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.479534 (E_RNA) where: Base-Base interactions energy: -187.655 where: short stacking energy: -106.495 Base-Backbone interact. energy: -1.971 local terms energy: -165.854479 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -17.707 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: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -211.064869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.064869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.064869 (E_RNA) where: Base-Base interactions energy: -72.638 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.554 local terms energy: -137.873261 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: 7.910 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: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -187.760450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.760450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.760450 (E_RNA) where: Base-Base interactions energy: -55.179 where: short stacking energy: -55.179 Base-Backbone interact. energy: 1.652 local terms energy: -134.233182 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: 0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -179.610071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.610071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.610071 (E_RNA) where: Base-Base interactions energy: -47.551 where: short stacking energy: -45.786 Base-Backbone interact. energy: -1.361 local terms energy: -130.697946 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: 3.426 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: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -690.054920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.054920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.054920 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -198.958 Base-Backbone interact. energy: 0.175 local terms energy: -230.759757 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -624.812307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.812307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.812307 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -194.693 Base-Backbone interact. energy: 1.390 local terms energy: -240.159598 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -62.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -528.971050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.971050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.971050 (E_RNA) where: Base-Base interactions energy: -319.734 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.107 local terms energy: -209.130041 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -47.649 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: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -522.661664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.661664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661664 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.087 local terms energy: -208.736776 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.065 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: 498 Temperature: 1.100000 Total energy: -430.603115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.603115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.603115 (E_RNA) where: Base-Base interactions energy: -237.581 where: short stacking energy: -121.437 Base-Backbone interact. energy: -1.116 local terms energy: -191.906762 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -26.736 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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -434.659688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.659688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.659688 (E_RNA) where: Base-Base interactions energy: -253.266 where: short stacking energy: -117.576 Base-Backbone interact. energy: -1.418 local terms energy: -179.975193 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -332.373185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.373185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.373185 (E_RNA) where: Base-Base interactions energy: -172.948 where: short stacking energy: -107.947 Base-Backbone interact. energy: -1.381 local terms energy: -158.044825 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -198.325333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.325333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.325333 (E_RNA) where: Base-Base interactions energy: -67.007 where: short stacking energy: -52.458 Base-Backbone interact. energy: 2.096 local terms energy: -133.414532 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: 14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -178.661062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.661062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661062 (E_RNA) where: Base-Base interactions energy: -61.750 where: short stacking energy: -54.794 Base-Backbone interact. energy: 0.200 local terms energy: -117.110797 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: 3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -172.962775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.962775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.962775 (E_RNA) where: Base-Base interactions energy: -47.217 where: short stacking energy: -47.232 Base-Backbone interact. energy: 0.680 local terms energy: -126.425224 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -680.850730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.850730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.850730 (E_RNA) where: Base-Base interactions energy: -455.770 where: short stacking energy: -213.655 Base-Backbone interact. energy: -0.322 local terms energy: -224.758710 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -64.024 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: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -641.682212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.682212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.682212 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -192.253 Base-Backbone interact. energy: -0.733 local terms energy: -241.017090 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -524.672600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.672600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.672600 (E_RNA) where: Base-Base interactions energy: -309.124 where: short stacking energy: -167.445 Base-Backbone interact. energy: 1.307 local terms energy: -216.855430 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -507.327423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.327423 (E_RNA) where: Base-Base interactions energy: -306.479 where: short stacking energy: -149.250 Base-Backbone interact. energy: -1.423 local terms energy: -199.424957 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -25.339 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: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -418.689846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.689846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.689846 (E_RNA) where: Base-Base interactions energy: -244.002 where: short stacking energy: -125.107 Base-Backbone interact. energy: -0.946 local terms energy: -173.741686 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -428.359146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.359146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.359146 (E_RNA) where: Base-Base interactions energy: -257.253 where: short stacking energy: -110.050 Base-Backbone interact. energy: -1.952 local terms energy: -169.154402 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -324.767157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.767157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.767157 (E_RNA) where: Base-Base interactions energy: -152.180 where: short stacking energy: -79.730 Base-Backbone interact. energy: -1.218 local terms energy: -171.368875 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -218.951606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.951606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.951606 (E_RNA) where: Base-Base interactions energy: -92.407 where: short stacking energy: -61.905 Base-Backbone interact. energy: 3.597 local terms energy: -130.141641 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -4.071 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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -198.834977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.834977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.834977 (E_RNA) where: Base-Base interactions energy: -72.857 where: short stacking energy: -58.909 Base-Backbone interact. energy: -0.534 local terms energy: -125.443661 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: 3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -176.919861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.919861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.919861 (E_RNA) where: Base-Base interactions energy: -44.578 where: short stacking energy: -41.831 Base-Backbone interact. energy: -0.095 local terms energy: -132.246848 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: 6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -692.204538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.204538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.204538 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -192.570 Base-Backbone interact. energy: -1.452 local terms energy: -245.052742 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -62.675 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: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -621.330787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.330787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.330787 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -183.429 Base-Backbone interact. energy: 0.468 local terms energy: -228.515332 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -58.515 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: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -523.325002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.325002 (E_RNA) where: Base-Base interactions energy: -313.223 where: short stacking energy: -175.498 Base-Backbone interact. energy: -1.353 local terms energy: -208.748457 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -501.976825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.976825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.976825 (E_RNA) where: Base-Base interactions energy: -298.612 where: short stacking energy: -170.624 Base-Backbone interact. energy: 1.348 local terms energy: -204.712754 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -32.529 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: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -421.073625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.073625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073625 (E_RNA) where: Base-Base interactions energy: -243.265 where: short stacking energy: -114.871 Base-Backbone interact. energy: -1.238 local terms energy: -176.570846 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -20.649 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: 500 Temperature: 1.150000 Total energy: -397.476940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.476940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.476940 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -124.130 Base-Backbone interact. energy: 0.713 local terms energy: -165.829971 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -26.084 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: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -295.361981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.361981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.361981 (E_RNA) where: Base-Base interactions energy: -154.455 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.489 local terms energy: -140.417455 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -221.499765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.499765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.499765 (E_RNA) where: Base-Base interactions energy: -77.313 where: short stacking energy: -58.269 Base-Backbone interact. energy: 5.003 local terms energy: -149.190160 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -9.427 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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -198.651735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.651735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.651735 (E_RNA) where: Base-Base interactions energy: -59.988 where: short stacking energy: -54.578 Base-Backbone interact. energy: 2.631 local terms energy: -141.294391 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -184.031865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.031865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.031865 (E_RNA) where: Base-Base interactions energy: -58.535 where: short stacking energy: -42.236 Base-Backbone interact. energy: 0.341 local terms energy: -125.837395 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: 5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -697.446955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.446955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.446955 (E_RNA) where: Base-Base interactions energy: -455.509 where: short stacking energy: -230.219 Base-Backbone interact. energy: -0.824 local terms energy: -241.113267 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -68.490 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: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -630.378867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.378867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.378867 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -203.517 Base-Backbone interact. energy: -0.364 local terms energy: -229.485467 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -550.257536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257536 (E_RNA) where: Base-Base interactions energy: -331.955 where: short stacking energy: -165.790 Base-Backbone interact. energy: -1.158 local terms energy: -217.144602 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -30.046 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: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -541.442521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.442521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.442521 (E_RNA) where: Base-Base interactions energy: -316.130 where: short stacking energy: -169.209 Base-Backbone interact. energy: 0.029 local terms energy: -225.341833 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -56.551 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: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -382.770036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.770036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.770036 (E_RNA) where: Base-Base interactions energy: -208.274 where: short stacking energy: -118.199 Base-Backbone interact. energy: -0.771 local terms energy: -173.724653 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -365.894099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.894099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.894099 (E_RNA) where: Base-Base interactions energy: -184.018 where: short stacking energy: -117.192 Base-Backbone interact. energy: -1.535 local terms energy: -180.340802 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -21.083 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: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -298.211835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.211835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.211835 (E_RNA) where: Base-Base interactions energy: -148.514 where: short stacking energy: -97.206 Base-Backbone interact. energy: -1.303 local terms energy: -148.395490 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -221.310719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.310719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.310719 (E_RNA) where: Base-Base interactions energy: -85.571 where: short stacking energy: -67.107 Base-Backbone interact. energy: 1.838 local terms energy: -137.577620 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: 6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -197.906948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.906948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.906948 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -68.500 Base-Backbone interact. energy: 0.249 local terms energy: -126.881317 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -208.709786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.709786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.709786 (E_RNA) where: Base-Base interactions energy: -84.928 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.842 local terms energy: -122.939905 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: 6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 60757016 moves confirmed later: 71737770 all moves confirmed: 132494786 percent of confirmed moves: 16.561848 current total energy: -631.484231 recalc. total energy: -631.484231 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 40506172 moves confirmed later: 44036347 all moves confirmed: 84542519 percent of confirmed moves: 10.567815 current total energy: -576.691795 recalc. total energy: -576.691795 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 78783870 moves confirmed later: 96096118 all moves confirmed: 174879988 percent of confirmed moves: 21.859998 current total energy: -433.141635 recalc. total energy: -433.141635 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 58564893 moves confirmed later: 68649144 all moves confirmed: 127214037 percent of confirmed moves: 15.901755 current total energy: -440.648389 recalc. total energy: -440.648389 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 65371794 moves confirmed later: 77950685 all moves confirmed: 143322479 percent of confirmed moves: 17.915310 current total energy: -311.832307 recalc. total energy: -311.832307 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 81212526 moves confirmed later: 99412585 all moves confirmed: 180625111 percent of confirmed moves: 22.578139 current total energy: -312.442680 recalc. total energy: -312.442680 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 84693264 moves confirmed later: 104349654 all moves confirmed: 189042918 percent of confirmed moves: 23.630365 current total energy: -225.577730 recalc. total energy: -225.577730 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 64567462 moves confirmed later: 76800454 all moves confirmed: 141367916 percent of confirmed moves: 17.670990 current total energy: -114.527371 recalc. total energy: -114.527371 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 54396419 moves confirmed later: 62508166 all moves confirmed: 116904585 percent of confirmed moves: 14.613073 current total energy: -124.628211 recalc. total energy: -124.628211 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 83887116 moves confirmed later: 103091319 all moves confirmed: 186978435 percent of confirmed moves: 23.372304 current total energy: -124.185979 recalc. total energy: -124.185979 out arg RESULTS//1/LIN1140_HuR-54ef0067_01 Time of doing 8000000 iterations: 8278.682 seconds