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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-cdbe7846/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-cdbe7846/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -242.813031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.813031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.813031 (E_RNA) where: Base-Base interactions energy: -111.950 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.015 local terms energy: -130.848629 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -224.130876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.130876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.130876 (E_RNA) where: Base-Base interactions energy: -98.849 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.270 local terms energy: -125.012153 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -227.367519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.367519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.367519 (E_RNA) where: Base-Base interactions energy: -98.855 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.005 local terms energy: -128.507301 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -199.386585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.386585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.386585 (E_RNA) where: Base-Base interactions energy: -90.735 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.290 local terms energy: -108.361884 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -204.991525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.991525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.991525 (E_RNA) where: Base-Base interactions energy: -88.954 where: short stacking energy: -78.878 Base-Backbone interact. energy: -0.187 local terms energy: -115.851082 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -185.626975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.626975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.626975 (E_RNA) where: Base-Base interactions energy: -95.686 where: short stacking energy: -56.941 Base-Backbone interact. energy: -1.482 local terms energy: -88.459475 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -165.986244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.986244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.986244 (E_RNA) where: Base-Base interactions energy: -23.044 where: short stacking energy: -23.044 Base-Backbone interact. energy: -0.000 local terms energy: -142.942210 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -180.895638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.895638 (E_RNA) where: Base-Base interactions energy: -89.397 where: short stacking energy: -47.466 Base-Backbone interact. energy: 0.608 local terms energy: -92.106375 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -1.807 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -162.013578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.013578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.013578 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -158.840152 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -17.637 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -162.130598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.130598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.130598 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -158.957171 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -274.482513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.482513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.482513 (E_RNA) where: Base-Base interactions energy: -132.482 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.071 local terms energy: -141.929708 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -273.416354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.416354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.416354 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.011 local terms energy: -137.774069 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -35.324 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -262.301310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.301310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.301310 (E_RNA) where: Base-Base interactions energy: -140.444 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.283 local terms energy: -121.574311 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -23.734 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -324.591174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.591174 (E_RNA) where: Base-Base interactions energy: -208.877 where: short stacking energy: -88.299 Base-Backbone interact. energy: 1.734 local terms energy: -117.447741 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -22.796 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -202.714347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.714347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.714347 (E_RNA) where: Base-Base interactions energy: -96.061 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.056 local terms energy: -106.597305 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -207.336912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.336912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.336912 (E_RNA) where: Base-Base interactions energy: -113.485 where: short stacking energy: -52.957 Base-Backbone interact. energy: -0.738 local terms energy: -93.114249 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -1.110 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -155.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.422294 (E_RNA) where: Base-Base interactions energy: -81.896 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.698 local terms energy: -72.828613 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: 1.009 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: 3 Temperature: 1.250000 Total energy: -244.212825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.212825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.212825 (E_RNA) where: Base-Base interactions energy: -141.022 where: short stacking energy: -71.650 Base-Backbone interact. energy: -0.382 local terms energy: -102.809093 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -149.612203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.612203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.612203 (E_RNA) where: Base-Base interactions energy: -76.085 where: short stacking energy: -46.840 Base-Backbone interact. energy: -0.247 local terms energy: -73.279796 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -136.438673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.438673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.438673 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -38.291 Base-Backbone interact. energy: 0.261 local terms energy: -83.589236 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -300.452206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.452206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.452206 (E_RNA) where: Base-Base interactions energy: -174.830 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.291 local terms energy: -125.331132 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -268.984857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.984857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.984857 (E_RNA) where: Base-Base interactions energy: -128.072 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.037 local terms energy: -140.875889 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -35.373 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -341.100198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.100198 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -105.260 Base-Backbone interact. energy: -2.421 local terms energy: -121.555991 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -309.184298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.184298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.184298 (E_RNA) where: Base-Base interactions energy: -194.499 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.143 local terms energy: -114.542346 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -244.505530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.505530 (E_RNA) where: Base-Base interactions energy: -137.468 where: short stacking energy: -65.923 Base-Backbone interact. energy: -1.004 local terms energy: -106.034222 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -8.331 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -189.042531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042531 (E_RNA) where: Base-Base interactions energy: -85.389 where: short stacking energy: -63.456 Base-Backbone interact. energy: -1.792 local terms energy: -101.861687 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -9.074 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -298.699447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.699447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.699447 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -86.853 Base-Backbone interact. energy: -0.147 local terms energy: -115.696173 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -177.858575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.858575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.858575 (E_RNA) where: Base-Base interactions energy: -85.710 where: short stacking energy: -53.883 Base-Backbone interact. energy: 1.151 local terms energy: -93.299909 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -12.141 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -149.006980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.006980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.006980 (E_RNA) where: Base-Base interactions energy: -60.637 where: short stacking energy: -48.474 Base-Backbone interact. energy: 0.795 local terms energy: -89.164803 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -136.156380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.156380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.156380 (E_RNA) where: Base-Base interactions energy: -48.788 where: short stacking energy: -34.752 Base-Backbone interact. energy: -1.168 local terms energy: -86.200737 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: 2.768 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -307.930977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.930977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.930977 (E_RNA) where: Base-Base interactions energy: -170.772 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.856 local terms energy: -136.303474 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -369.520307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.520307 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -106.261 Base-Backbone interact. energy: -0.613 local terms energy: -129.806469 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -308.734364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.734364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.734364 (E_RNA) where: Base-Base interactions energy: -191.499 where: short stacking energy: -92.830 Base-Backbone interact. energy: -1.794 local terms energy: -115.441516 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -280.870052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.870052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.870052 (E_RNA) where: Base-Base interactions energy: -167.733 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.711 local terms energy: -112.425920 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -291.636821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.636821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.636821 (E_RNA) where: Base-Base interactions energy: -175.737 where: short stacking energy: -85.980 Base-Backbone interact. energy: -0.543 local terms energy: -115.357031 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -320.988620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.988620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.988620 (E_RNA) where: Base-Base interactions energy: -200.099 where: short stacking energy: -87.963 Base-Backbone interact. energy: -0.311 local terms energy: -120.578341 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -25.185 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -159.824785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.824785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.824785 (E_RNA) where: Base-Base interactions energy: -66.910 where: short stacking energy: -53.239 Base-Backbone interact. energy: -0.388 local terms energy: -92.526862 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -154.023221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.023221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.023221 (E_RNA) where: Base-Base interactions energy: -62.090 where: short stacking energy: -43.991 Base-Backbone interact. energy: -1.708 local terms energy: -90.224858 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -133.679211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.679211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.679211 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -39.698 Base-Backbone interact. energy: -1.928 local terms energy: -73.413940 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -128.539586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.539586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.539586 (E_RNA) where: Base-Base interactions energy: -62.243 where: short stacking energy: -43.324 Base-Backbone interact. energy: -0.142 local terms energy: -66.153988 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: 3.050 tors. eta vs tors. theta energy: 6.575 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -368.260791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.260791 (E_RNA) where: Base-Base interactions energy: -226.107 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.024 local terms energy: -142.130068 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -296.520133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.520133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.520133 (E_RNA) where: Base-Base interactions energy: -174.337 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.216 local terms energy: -121.967667 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -327.394888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.394888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.394888 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -101.449 Base-Backbone interact. energy: -1.921 local terms energy: -119.161866 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -292.888801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.888801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.888801 (E_RNA) where: Base-Base interactions energy: -183.756 where: short stacking energy: -95.027 Base-Backbone interact. energy: -0.249 local terms energy: -108.883683 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -327.275591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.275591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275591 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -95.092 Base-Backbone interact. energy: -0.762 local terms energy: -112.621822 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -309.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.783691 (E_RNA) where: Base-Base interactions energy: -194.179 where: short stacking energy: -95.098 Base-Backbone interact. energy: -1.278 local terms energy: -114.326856 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -223.600058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.600058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.600058 (E_RNA) where: Base-Base interactions energy: -116.558 where: short stacking energy: -69.714 Base-Backbone interact. energy: -0.153 local terms energy: -106.888788 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -12.276 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -156.034175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.034175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.034175 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -50.564 Base-Backbone interact. energy: 0.416 local terms energy: -91.681123 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -0.475 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -146.199870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.199870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.199870 (E_RNA) where: Base-Base interactions energy: -71.237 where: short stacking energy: -38.898 Base-Backbone interact. energy: 1.874 local terms energy: -76.836670 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: 5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -131.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.370541 (E_RNA) where: Base-Base interactions energy: -67.841 where: short stacking energy: -33.136 Base-Backbone interact. energy: -0.082 local terms energy: -63.447526 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -4.941 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: 5.871 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -381.617016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.617016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.617016 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.118 local terms energy: -121.968266 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -28.089 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -321.153280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.153280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.153280 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.850 local terms energy: -114.297379 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -21.506 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -305.397914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.397914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.397914 (E_RNA) where: Base-Base interactions energy: -188.295 where: short stacking energy: -101.468 Base-Backbone interact. energy: -1.884 local terms energy: -115.219470 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -334.738626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.738626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.738626 (E_RNA) where: Base-Base interactions energy: -210.456 where: short stacking energy: -104.952 Base-Backbone interact. energy: -0.454 local terms energy: -123.828528 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -285.384155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.384155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.384155 (E_RNA) where: Base-Base interactions energy: -179.868 where: short stacking energy: -93.311 Base-Backbone interact. energy: -1.344 local terms energy: -104.172332 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -334.507313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.507313 (E_RNA) where: Base-Base interactions energy: -215.551 where: short stacking energy: -98.848 Base-Backbone interact. energy: -0.265 local terms energy: -118.691030 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -25.091 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -209.835377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.835377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.835377 (E_RNA) where: Base-Base interactions energy: -122.613 where: short stacking energy: -76.794 Base-Backbone interact. energy: -0.385 local terms energy: -86.838099 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -199.094352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.094352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.094352 (E_RNA) where: Base-Base interactions energy: -108.134 where: short stacking energy: -66.043 Base-Backbone interact. energy: 3.371 local terms energy: -94.331295 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -156.392019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.392019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.392019 (E_RNA) where: Base-Base interactions energy: -66.397 where: short stacking energy: -58.247 Base-Backbone interact. energy: 0.138 local terms energy: -90.133339 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -123.853435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.853435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.853435 (E_RNA) where: Base-Base interactions energy: -44.964 where: short stacking energy: -36.763 Base-Backbone interact. energy: 1.054 local terms energy: -79.944041 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: 2.162 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -385.550753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.550753 (E_RNA) where: Base-Base interactions energy: -252.674 where: short stacking energy: -109.194 Base-Backbone interact. energy: -2.011 local terms energy: -130.866236 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -31.002 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -317.216201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.216201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.216201 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -89.281 Base-Backbone interact. energy: -1.386 local terms energy: -120.295376 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -23.191 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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -342.813569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.813569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.813569 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -100.295 Base-Backbone interact. energy: 0.241 local terms energy: -126.190109 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -288.570338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.570338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.570338 (E_RNA) where: Base-Base interactions energy: -169.607 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.601 local terms energy: -118.362769 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -370.310414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.310414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.310414 (E_RNA) where: Base-Base interactions energy: -234.498 where: short stacking energy: -106.701 Base-Backbone interact. energy: -0.412 local terms energy: -135.400526 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -250.076646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.076646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.076646 (E_RNA) where: Base-Base interactions energy: -142.389 where: short stacking energy: -75.372 Base-Backbone interact. energy: 1.206 local terms energy: -108.893087 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -277.563067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.563067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.563067 (E_RNA) where: Base-Base interactions energy: -171.761 where: short stacking energy: -81.267 Base-Backbone interact. energy: 2.524 local terms energy: -108.325314 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -192.905527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.905527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.905527 (E_RNA) where: Base-Base interactions energy: -93.647 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.491 local terms energy: -98.767379 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -6.503 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -129.506095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.506095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.506095 (E_RNA) where: Base-Base interactions energy: -55.274 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.400 local terms energy: -73.832212 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -0.657 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -139.275518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.275518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.275518 (E_RNA) where: Base-Base interactions energy: -71.718 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.234 local terms energy: -67.323565 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -385.087701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.087701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.087701 (E_RNA) where: Base-Base interactions energy: -251.060 where: short stacking energy: -115.260 Base-Backbone interact. energy: -1.271 local terms energy: -132.756250 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -334.024027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.024027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.024027 (E_RNA) where: Base-Base interactions energy: -216.125 where: short stacking energy: -106.127 Base-Backbone interact. energy: -1.291 local terms energy: -116.608435 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -22.837 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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -376.685005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.685005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.685005 (E_RNA) where: Base-Base interactions energy: -241.087 where: short stacking energy: -124.487 Base-Backbone interact. energy: -1.027 local terms energy: -134.570422 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -376.439599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.439599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.439599 (E_RNA) where: Base-Base interactions energy: -250.036 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.112 local terms energy: -126.291384 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -225.380889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.380889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.380889 (E_RNA) where: Base-Base interactions energy: -134.607 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.422 local terms energy: -90.351587 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -308.062615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.062615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.062615 (E_RNA) where: Base-Base interactions energy: -191.349 where: short stacking energy: -88.832 Base-Backbone interact. energy: -0.217 local terms energy: -116.497172 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -21.452 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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -260.123536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.123536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.123536 (E_RNA) where: Base-Base interactions energy: -152.991 where: short stacking energy: -84.322 Base-Backbone interact. energy: 0.836 local terms energy: -107.968505 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -188.102033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.102033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.102033 (E_RNA) where: Base-Base interactions energy: -108.120 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.607 local terms energy: -79.374798 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -143.579084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.579084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.579084 (E_RNA) where: Base-Base interactions energy: -52.375 where: short stacking energy: -48.217 Base-Backbone interact. energy: -1.067 local terms energy: -90.137298 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -140.744741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.744741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.744741 (E_RNA) where: Base-Base interactions energy: -58.279 where: short stacking energy: -34.671 Base-Backbone interact. energy: -1.145 local terms energy: -81.320579 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -401.406245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.406245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.406245 (E_RNA) where: Base-Base interactions energy: -253.212 where: short stacking energy: -106.852 Base-Backbone interact. energy: -1.769 local terms energy: -146.425845 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -33.515 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -355.165246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.165246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.165246 (E_RNA) where: Base-Base interactions energy: -223.098 where: short stacking energy: -116.178 Base-Backbone interact. energy: -2.475 local terms energy: -129.592455 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -396.175670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.175670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.175670 (E_RNA) where: Base-Base interactions energy: -254.822 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.132 local terms energy: -141.221778 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.535 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -357.725971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.725971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.725971 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -109.771 Base-Backbone interact. energy: 0.044 local terms energy: -138.274812 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -340.750590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.750590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.750590 (E_RNA) where: Base-Base interactions energy: -207.576 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.230 local terms energy: -132.944647 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -25.439 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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -232.258019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.258019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.258019 (E_RNA) where: Base-Base interactions energy: -129.695 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.543 local terms energy: -102.020751 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -257.164579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.164579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.164579 (E_RNA) where: Base-Base interactions energy: -144.407 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.005 local terms energy: -112.752684 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -182.717834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.717834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.717834 (E_RNA) where: Base-Base interactions energy: -86.444 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.243 local terms energy: -96.031405 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -141.648068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.648068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.648068 (E_RNA) where: Base-Base interactions energy: -58.002 where: short stacking energy: -58.002 Base-Backbone interact. energy: -0.502 local terms energy: -83.144656 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -148.002148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.002148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.002148 (E_RNA) where: Base-Base interactions energy: -53.535 where: short stacking energy: -34.296 Base-Backbone interact. energy: -1.602 local terms energy: -92.865871 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 3.084 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -401.627401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.627401 (E_RNA) where: Base-Base interactions energy: -268.683 where: short stacking energy: -122.586 Base-Backbone interact. energy: -1.314 local terms energy: -131.630956 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -411.384724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.384724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.384724 (E_RNA) where: Base-Base interactions energy: -283.181 where: short stacking energy: -140.519 Base-Backbone interact. energy: 0.678 local terms energy: -128.881885 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -367.152218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.152218 (E_RNA) where: Base-Base interactions energy: -225.784 where: short stacking energy: -109.140 Base-Backbone interact. energy: -0.535 local terms energy: -140.832883 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -342.691414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.691414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.691414 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.160 local terms energy: -115.176043 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -25.732 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -346.076652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.076652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.076652 (E_RNA) where: Base-Base interactions energy: -221.678 where: short stacking energy: -104.409 Base-Backbone interact. energy: -0.583 local terms energy: -123.816180 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -216.391153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.391153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.391153 (E_RNA) where: Base-Base interactions energy: -112.800 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.268 local terms energy: -103.323828 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -270.444606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.444606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.444606 (E_RNA) where: Base-Base interactions energy: -160.827 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.154 local terms energy: -109.463361 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -23.276 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -165.751997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.751997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.751997 (E_RNA) where: Base-Base interactions energy: -80.827 where: short stacking energy: -61.082 Base-Backbone interact. energy: -0.394 local terms energy: -84.531324 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -4.348 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -139.534612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.534612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.534612 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -39.751 Base-Backbone interact. energy: -0.358 local terms energy: -87.844325 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -148.118018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.118018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.118018 (E_RNA) where: Base-Base interactions energy: -69.215 where: short stacking energy: -47.010 Base-Backbone interact. energy: 0.063 local terms energy: -78.965702 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: 1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -426.567526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.567526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567526 (E_RNA) where: Base-Base interactions energy: -280.594 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.014 local terms energy: -145.960331 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -423.172035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.172035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.172035 (E_RNA) where: Base-Base interactions energy: -283.470 where: short stacking energy: -129.157 Base-Backbone interact. energy: -1.357 local terms energy: -138.344662 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -374.149987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.149987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.149987 (E_RNA) where: Base-Base interactions energy: -248.257 where: short stacking energy: -126.374 Base-Backbone interact. energy: 0.152 local terms energy: -126.045765 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -378.470688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.470688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.470688 (E_RNA) where: Base-Base interactions energy: -244.823 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.179 local terms energy: -133.468118 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -341.051711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.051711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.051711 (E_RNA) where: Base-Base interactions energy: -226.514 where: short stacking energy: -108.390 Base-Backbone interact. energy: 0.445 local terms energy: -114.983238 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -10.869 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: 12 Temperature: 1.150000 Total energy: -228.623715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.623715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.623715 (E_RNA) where: Base-Base interactions energy: -115.239 where: short stacking energy: -70.298 Base-Backbone interact. energy: -0.162 local terms energy: -113.222248 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -246.994181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.994181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.994181 (E_RNA) where: Base-Base interactions energy: -161.478 where: short stacking energy: -81.395 Base-Backbone interact. energy: 0.262 local terms energy: -85.777528 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -147.671847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.671847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.671847 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.238 local terms energy: -96.213247 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -141.414381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.414381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.414381 (E_RNA) where: Base-Base interactions energy: -49.259 where: short stacking energy: -44.369 Base-Backbone interact. energy: -0.817 local terms energy: -91.338191 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -149.848130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.848130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.848130 (E_RNA) where: Base-Base interactions energy: -64.780 where: short stacking energy: -32.114 Base-Backbone interact. energy: 0.715 local terms energy: -85.782726 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -435.397650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.397650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.397650 (E_RNA) where: Base-Base interactions energy: -292.174 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.008 local terms energy: -143.215795 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -428.876719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.876719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.876719 (E_RNA) where: Base-Base interactions energy: -293.430 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.865 local terms energy: -134.581712 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -348.033266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.033266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.033266 (E_RNA) where: Base-Base interactions energy: -220.621 where: short stacking energy: -89.490 Base-Backbone interact. energy: -1.087 local terms energy: -126.325821 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -21.503 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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -379.183478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.183478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.183478 (E_RNA) where: Base-Base interactions energy: -242.201 where: short stacking energy: -125.382 Base-Backbone interact. energy: -0.294 local terms energy: -136.688461 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -369.231248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.231248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.231248 (E_RNA) where: Base-Base interactions energy: -249.937 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.120 local terms energy: -119.174751 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -31.966 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: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -276.306402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.306402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.306402 (E_RNA) where: Base-Base interactions energy: -168.106 where: short stacking energy: -79.646 Base-Backbone interact. energy: -0.187 local terms energy: -108.013645 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -16.704 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -266.960133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.960133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.960133 (E_RNA) where: Base-Base interactions energy: -168.041 where: short stacking energy: -88.128 Base-Backbone interact. energy: -0.222 local terms energy: -98.697352 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -140.151415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.151415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.151415 (E_RNA) where: Base-Base interactions energy: -63.479 where: short stacking energy: -50.321 Base-Backbone interact. energy: 4.334 local terms energy: -81.006191 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -143.226588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.226588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.226588 (E_RNA) where: Base-Base interactions energy: -49.516 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.397 local terms energy: -93.313813 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -172.383171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.383171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.383171 (E_RNA) where: Base-Base interactions energy: -82.188 where: short stacking energy: -52.024 Base-Backbone interact. energy: -0.536 local terms energy: -89.659317 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -447.852538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.852538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.852538 (E_RNA) where: Base-Base interactions energy: -303.806 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.333 local terms energy: -143.713904 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -427.727995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.727995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.727995 (E_RNA) where: Base-Base interactions energy: -285.078 where: short stacking energy: -130.519 Base-Backbone interact. energy: -0.689 local terms energy: -141.961313 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -399.048846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.048846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.048846 (E_RNA) where: Base-Base interactions energy: -260.594 where: short stacking energy: -124.264 Base-Backbone interact. energy: 0.454 local terms energy: -138.909368 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -37.952 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -337.850831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.850831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.850831 (E_RNA) where: Base-Base interactions energy: -218.652 where: short stacking energy: -89.836 Base-Backbone interact. energy: -2.557 local terms energy: -116.641221 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -24.702 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: 14 Temperature: 1.100000 Total energy: -361.296399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.296399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.296399 (E_RNA) where: Base-Base interactions energy: -235.786 where: short stacking energy: -130.093 Base-Backbone interact. energy: 1.115 local terms energy: -126.625832 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -35.717 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: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -311.942511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.942511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.942511 (E_RNA) where: Base-Base interactions energy: -188.442 where: short stacking energy: -95.813 Base-Backbone interact. energy: 0.688 local terms energy: -124.189061 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -243.392534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.392534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.392534 (E_RNA) where: Base-Base interactions energy: -137.623 where: short stacking energy: -84.343 Base-Backbone interact. energy: 0.449 local terms energy: -106.219141 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.775 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -144.909532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.909532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.909532 (E_RNA) where: Base-Base interactions energy: -65.231 where: short stacking energy: -43.904 Base-Backbone interact. energy: -2.176 local terms energy: -77.502716 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: 3.486 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: 14 Temperature: 1.300000 Total energy: -140.458189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.458189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.458189 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.140 local terms energy: -80.766741 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -150.891071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.891071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.891071 (E_RNA) where: Base-Base interactions energy: -65.846 where: short stacking energy: -50.266 Base-Backbone interact. energy: 0.106 local terms energy: -85.150568 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -462.907657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.907657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907657 (E_RNA) where: Base-Base interactions energy: -312.330 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.004 local terms energy: -150.573759 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -426.744029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.744029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.744029 (E_RNA) where: Base-Base interactions energy: -297.091 where: short stacking energy: -136.215 Base-Backbone interact. energy: -1.358 local terms energy: -128.294082 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -30.836 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: 15 Temperature: 1.000000 Total energy: -395.084982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.084982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.084982 (E_RNA) where: Base-Base interactions energy: -257.108 where: short stacking energy: -112.719 Base-Backbone interact. energy: -0.140 local terms energy: -137.836678 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -26.815 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: 15 Temperature: 1.050000 Total energy: -371.654475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.654475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.654475 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -120.279 Base-Backbone interact. energy: 1.168 local terms energy: -133.119905 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -317.917479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.917479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.917479 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -106.473 Base-Backbone interact. energy: -0.884 local terms energy: -123.496751 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -342.286869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.286869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.286869 (E_RNA) where: Base-Base interactions energy: -219.712 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.960 local terms energy: -121.614045 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -263.534374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.534374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.534374 (E_RNA) where: Base-Base interactions energy: -156.107 where: short stacking energy: -96.573 Base-Backbone interact. energy: -0.085 local terms energy: -107.342595 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -14.923 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: 15 Temperature: 1.250000 Total energy: -169.829565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.829565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.829565 (E_RNA) where: Base-Base interactions energy: -84.007 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.569 local terms energy: -85.252915 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -8.155 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -140.577900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.577900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.577900 (E_RNA) where: Base-Base interactions energy: -51.602 where: short stacking energy: -51.068 Base-Backbone interact. energy: 1.394 local terms energy: -90.369680 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -5.964 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -127.818794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.818794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.818794 (E_RNA) where: Base-Base interactions energy: -45.652 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.325 local terms energy: -81.841998 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: 3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -429.664590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.664590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.664590 (E_RNA) where: Base-Base interactions energy: -293.788 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.690 local terms energy: -135.187187 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -36.121 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -447.036213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.036213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.036213 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.102 local terms energy: -142.778133 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -421.371025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.371025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.371025 (E_RNA) where: Base-Base interactions energy: -276.382 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.512 local terms energy: -144.477274 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -377.827469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.827469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.827469 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -136.024 Base-Backbone interact. energy: -2.397 local terms energy: -122.751284 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -355.078065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.078065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.078065 (E_RNA) where: Base-Base interactions energy: -240.687 where: short stacking energy: -108.587 Base-Backbone interact. energy: -0.409 local terms energy: -113.981870 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.932 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -219.767650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.767650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.767650 (E_RNA) where: Base-Base interactions energy: -115.506 where: short stacking energy: -66.742 Base-Backbone interact. energy: -0.133 local terms energy: -104.128452 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -241.549177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.549177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549177 (E_RNA) where: Base-Base interactions energy: -145.012 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.509 local terms energy: -96.028325 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -162.198024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.198024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.198024 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -50.872 Base-Backbone interact. energy: -0.426 local terms energy: -88.987837 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -0.050 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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -151.863281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.863281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.863281 (E_RNA) where: Base-Base interactions energy: -54.395 where: short stacking energy: -52.011 Base-Backbone interact. energy: -0.203 local terms energy: -97.265317 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -7.926 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -136.280902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.280902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.280902 (E_RNA) where: Base-Base interactions energy: -46.569 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.416 local terms energy: -89.296365 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -436.513521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.513521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.513521 (E_RNA) where: Base-Base interactions energy: -290.659 where: short stacking energy: -140.861 Base-Backbone interact. energy: -2.301 local terms energy: -143.553444 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -456.667234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.667234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.667234 (E_RNA) where: Base-Base interactions energy: -313.067 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.012 local terms energy: -143.587435 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -423.711334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.711334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.711334 (E_RNA) where: Base-Base interactions energy: -292.561 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.119 local terms energy: -131.032002 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -369.626371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.626371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.626371 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -110.853 Base-Backbone interact. energy: -0.764 local terms energy: -120.430059 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -360.952699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.952699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.952699 (E_RNA) where: Base-Base interactions energy: -235.233 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.561 local terms energy: -125.158577 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -231.611823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.611823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.611823 (E_RNA) where: Base-Base interactions energy: -128.648 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.313 local terms energy: -102.650782 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -203.795083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.795083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.795083 (E_RNA) where: Base-Base interactions energy: -112.312 where: short stacking energy: -67.073 Base-Backbone interact. energy: -0.776 local terms energy: -90.707022 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -137.506195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.506195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.506195 (E_RNA) where: Base-Base interactions energy: -48.959 where: short stacking energy: -41.676 Base-Backbone interact. energy: -0.441 local terms energy: -88.105606 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: 4.084 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -150.419084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.419084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.419084 (E_RNA) where: Base-Base interactions energy: -65.376 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.906 local terms energy: -84.136186 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -134.200748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.200748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.200748 (E_RNA) where: Base-Base interactions energy: -51.005 where: short stacking energy: -38.961 Base-Backbone interact. energy: -1.296 local terms energy: -81.899253 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -6.048 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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -452.595448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.595448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595448 (E_RNA) where: Base-Base interactions energy: -311.828 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.379 local terms energy: -140.389034 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -436.346789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.346789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.346789 (E_RNA) where: Base-Base interactions energy: -286.628 where: short stacking energy: -132.595 Base-Backbone interact. energy: -1.305 local terms energy: -148.414302 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -432.716377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.716377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.716377 (E_RNA) where: Base-Base interactions energy: -279.693 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.070 local terms energy: -152.952864 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -40.143 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -384.544603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.544603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.544603 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.703 local terms energy: -129.867746 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -28.955 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -344.937449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.937449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.937449 (E_RNA) where: Base-Base interactions energy: -229.491 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.388 local terms energy: -115.058037 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -29.152 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: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -245.133030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.133030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.133030 (E_RNA) where: Base-Base interactions energy: -138.397 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.173 local terms energy: -106.563256 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -187.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.510405 (E_RNA) where: Base-Base interactions energy: -80.121 where: short stacking energy: -70.631 Base-Backbone interact. energy: -0.850 local terms energy: -106.539251 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -206.352856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.352856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.352856 (E_RNA) where: Base-Base interactions energy: -107.160 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.797 local terms energy: -98.395053 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -8.453 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -134.334430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.334430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.334430 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -35.451 Base-Backbone interact. energy: 2.681 local terms energy: -86.499606 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -14.915 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -132.726931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.726931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.726931 (E_RNA) where: Base-Base interactions energy: -56.949 where: short stacking energy: -40.002 Base-Backbone interact. energy: -0.151 local terms energy: -75.626422 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -8.828 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -459.227726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.227726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.227726 (E_RNA) where: Base-Base interactions energy: -309.918 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.770 local terms energy: -148.539834 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -39.744 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -430.187230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.187230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.187230 (E_RNA) where: Base-Base interactions energy: -288.459 where: short stacking energy: -136.116 Base-Backbone interact. energy: -1.721 local terms energy: -140.008013 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -435.947377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.947377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.947377 (E_RNA) where: Base-Base interactions energy: -296.274 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.107 local terms energy: -139.566799 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -40.183 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: 19 Temperature: 1.050000 Total energy: -369.862346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.862346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.862346 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -115.173 Base-Backbone interact. energy: -1.075 local terms energy: -126.152148 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -338.525462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.525462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.525462 (E_RNA) where: Base-Base interactions energy: -221.257 where: short stacking energy: -97.451 Base-Backbone interact. energy: 0.816 local terms energy: -118.084290 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -265.395293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.395293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.395293 (E_RNA) where: Base-Base interactions energy: -149.766 where: short stacking energy: -92.786 Base-Backbone interact. energy: 0.249 local terms energy: -115.878881 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -23.458 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: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -160.360902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.360902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.360902 (E_RNA) where: Base-Base interactions energy: -62.485 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.120 local terms energy: -97.756119 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -8.474 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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -161.070421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.070421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.070421 (E_RNA) where: Base-Base interactions energy: -78.035 where: short stacking energy: -37.082 Base-Backbone interact. energy: -0.353 local terms energy: -82.682206 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: 2.636 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: 19 Temperature: 1.300000 Total energy: -152.958320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.958320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.958320 (E_RNA) where: Base-Base interactions energy: -57.710 where: short stacking energy: -52.060 Base-Backbone interact. energy: -0.191 local terms energy: -95.057122 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -127.101082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.101082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.101082 (E_RNA) where: Base-Base interactions energy: -41.245 where: short stacking energy: -42.213 Base-Backbone interact. energy: 0.519 local terms energy: -86.375220 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.166 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -457.414273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.414273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.414273 (E_RNA) where: Base-Base interactions energy: -312.264 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.377 local terms energy: -144.772676 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -417.682113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.682113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.682113 (E_RNA) where: Base-Base interactions energy: -287.257 where: short stacking energy: -128.395 Base-Backbone interact. energy: -0.154 local terms energy: -130.271165 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -449.863639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.863639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.863639 (E_RNA) where: Base-Base interactions energy: -303.456 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.102 local terms energy: -146.305522 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.023 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -380.438605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.438605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438605 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.123 local terms energy: -130.040561 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -392.908429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.908429 (E_RNA) where: Base-Base interactions energy: -261.104 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.663 local terms energy: -131.141717 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -34.137 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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -253.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.026695 (E_RNA) where: Base-Base interactions energy: -153.625 where: short stacking energy: -71.065 Base-Backbone interact. energy: -0.357 local terms energy: -99.044387 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -152.180835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.180835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.180835 (E_RNA) where: Base-Base interactions energy: -50.852 where: short stacking energy: -44.822 Base-Backbone interact. energy: -0.194 local terms energy: -101.135249 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -174.169899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.169899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.169899 (E_RNA) where: Base-Base interactions energy: -89.348 where: short stacking energy: -68.148 Base-Backbone interact. energy: -0.156 local terms energy: -84.665210 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -155.791394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.791394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.791394 (E_RNA) where: Base-Base interactions energy: -66.167 where: short stacking energy: -56.172 Base-Backbone interact. energy: -0.391 local terms energy: -89.233450 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -141.876036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.876036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.876036 (E_RNA) where: Base-Base interactions energy: -55.106 where: short stacking energy: -33.824 Base-Backbone interact. energy: 0.367 local terms energy: -87.137389 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -11.945 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: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -461.811612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.811612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.811612 (E_RNA) where: Base-Base interactions energy: -311.423 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.370 local terms energy: -150.019223 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -447.646645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.646645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.646645 (E_RNA) where: Base-Base interactions energy: -301.828 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.694 local terms energy: -145.124702 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -432.160015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.160015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.160015 (E_RNA) where: Base-Base interactions energy: -281.287 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.704 local terms energy: -150.168732 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -410.432995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.432995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.432995 (E_RNA) where: Base-Base interactions energy: -280.441 where: short stacking energy: -117.250 Base-Backbone interact. energy: -1.508 local terms energy: -128.483529 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -354.135121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.135121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.135121 (E_RNA) where: Base-Base interactions energy: -235.208 where: short stacking energy: -112.321 Base-Backbone interact. energy: 1.807 local terms energy: -120.733648 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -233.907388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.907388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.907388 (E_RNA) where: Base-Base interactions energy: -134.051 where: short stacking energy: -67.683 Base-Backbone interact. energy: 0.371 local terms energy: -100.227482 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -164.889159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.889159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.889159 (E_RNA) where: Base-Base interactions energy: -62.886 where: short stacking energy: -44.145 Base-Backbone interact. energy: -1.221 local terms energy: -100.782168 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -211.370672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.370672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.370672 (E_RNA) where: Base-Base interactions energy: -101.857 where: short stacking energy: -73.603 Base-Backbone interact. energy: -0.314 local terms energy: -109.199735 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -154.846528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.846528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.846528 (E_RNA) where: Base-Base interactions energy: -61.544 where: short stacking energy: -47.894 Base-Backbone interact. energy: 0.308 local terms energy: -93.610464 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -169.121037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.121037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.121037 (E_RNA) where: Base-Base interactions energy: -90.421 where: short stacking energy: -50.713 Base-Backbone interact. energy: 1.138 local terms energy: -79.837400 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -456.967449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.967449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.967449 (E_RNA) where: Base-Base interactions energy: -309.128 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.240 local terms energy: -147.599871 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.515 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -438.045068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.045068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.045068 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.032 local terms energy: -136.266302 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -40.997 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: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -430.512826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.512826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.512826 (E_RNA) where: Base-Base interactions energy: -288.192 where: short stacking energy: -119.340 Base-Backbone interact. energy: -2.355 local terms energy: -139.966524 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -405.108361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.108361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.108361 (E_RNA) where: Base-Base interactions energy: -263.544 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.147 local terms energy: -141.417464 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -372.797363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.797363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.797363 (E_RNA) where: Base-Base interactions energy: -254.858 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.633 local terms energy: -117.307065 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -255.439290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.439290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.439290 (E_RNA) where: Base-Base interactions energy: -145.078 where: short stacking energy: -89.769 Base-Backbone interact. energy: 0.279 local terms energy: -110.639803 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -180.764797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.764797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.764797 (E_RNA) where: Base-Base interactions energy: -93.623 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.576 local terms energy: -86.566185 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: 5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -153.228367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.228367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.228367 (E_RNA) where: Base-Base interactions energy: -65.426 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.447 local terms energy: -87.354886 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -159.075008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.075008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.075008 (E_RNA) where: Base-Base interactions energy: -63.813 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.090 local terms energy: -95.172381 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -124.397029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.397029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.397029 (E_RNA) where: Base-Base interactions energy: -37.295 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.429 local terms energy: -86.674009 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: 6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -456.437136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.437136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.437136 (E_RNA) where: Base-Base interactions energy: -297.658 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.123 local terms energy: -158.655588 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -443.024086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.024086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.024086 (E_RNA) where: Base-Base interactions energy: -300.902 where: short stacking energy: -134.175 Base-Backbone interact. energy: -1.096 local terms energy: -141.026835 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -428.018099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.018099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.018099 (E_RNA) where: Base-Base interactions energy: -288.852 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.107 local terms energy: -139.059231 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -358.261249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.261249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.261249 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -106.141 Base-Backbone interact. energy: -0.107 local terms energy: -117.502703 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -21.600 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -360.106022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.106022 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.532 local terms energy: -128.177249 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -269.988667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.988667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.988667 (E_RNA) where: Base-Base interactions energy: -157.842 where: short stacking energy: -77.639 Base-Backbone interact. energy: 2.968 local terms energy: -115.114343 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -208.612943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.612943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.612943 (E_RNA) where: Base-Base interactions energy: -109.619 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.467 local terms energy: -98.527593 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.946 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -147.635178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.635178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.635178 (E_RNA) where: Base-Base interactions energy: -58.895 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.476 local terms energy: -88.264481 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -148.969899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.969899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.969899 (E_RNA) where: Base-Base interactions energy: -64.108 where: short stacking energy: -53.660 Base-Backbone interact. energy: -0.446 local terms energy: -84.415659 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -138.443936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.443936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.443936 (E_RNA) where: Base-Base interactions energy: -57.480 where: short stacking energy: -34.033 Base-Backbone interact. energy: 0.036 local terms energy: -81.000200 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: 0.817 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -464.851425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.851425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.851425 (E_RNA) where: Base-Base interactions energy: -321.790 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.641 local terms energy: -142.420925 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -441.341678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.341678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.341678 (E_RNA) where: Base-Base interactions energy: -295.719 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.384 local terms energy: -145.238755 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -442.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.076341 (E_RNA) where: Base-Base interactions energy: -302.541 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.136 local terms energy: -139.399635 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -357.626151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.626151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.626151 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.660 local terms energy: -111.321561 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -355.559529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.559529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.559529 (E_RNA) where: Base-Base interactions energy: -217.470 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.110 local terms energy: -137.979379 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -35.539 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: 24 Temperature: 1.150000 Total energy: -288.873140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.873140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.873140 (E_RNA) where: Base-Base interactions energy: -174.476 where: short stacking energy: -99.331 Base-Backbone interact. energy: -0.120 local terms energy: -114.277575 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -203.500872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.500872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.500872 (E_RNA) where: Base-Base interactions energy: -105.988 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.460 local terms energy: -97.052794 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -164.243930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.243930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.243930 (E_RNA) where: Base-Base interactions energy: -59.311 where: short stacking energy: -59.224 Base-Backbone interact. energy: -0.180 local terms energy: -104.752907 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -177.888530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.888530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.888530 (E_RNA) where: Base-Base interactions energy: -100.438 where: short stacking energy: -58.397 Base-Backbone interact. energy: 3.710 local terms energy: -81.160792 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -9.436 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: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -151.078114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.078114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.078114 (E_RNA) where: Base-Base interactions energy: -59.734 where: short stacking energy: -42.906 Base-Backbone interact. energy: 2.040 local terms energy: -93.384519 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.450 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -463.516311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.516311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.516311 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -129.382 Base-Backbone interact. energy: -1.812 local terms energy: -139.293800 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -34.861 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -442.626626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.626626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.626626 (E_RNA) where: Base-Base interactions energy: -306.011 where: short stacking energy: -139.385 Base-Backbone interact. energy: 0.447 local terms energy: -137.063042 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -437.074742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.074742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.074742 (E_RNA) where: Base-Base interactions energy: -285.273 where: short stacking energy: -118.583 Base-Backbone interact. energy: -0.171 local terms energy: -151.630616 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -392.396486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.396486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.396486 (E_RNA) where: Base-Base interactions energy: -257.296 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.145 local terms energy: -134.956024 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -35.006 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: 25 Temperature: 1.100000 Total energy: -371.729281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.729281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.729281 (E_RNA) where: Base-Base interactions energy: -244.166 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.310 local terms energy: -127.253191 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -332.278604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.278604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.278604 (E_RNA) where: Base-Base interactions energy: -211.838 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.286 local terms energy: -120.154768 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -196.696051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.696051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.696051 (E_RNA) where: Base-Base interactions energy: -94.510 where: short stacking energy: -60.639 Base-Backbone interact. energy: 2.986 local terms energy: -105.172046 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -199.214974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.214974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.214974 (E_RNA) where: Base-Base interactions energy: -113.638 where: short stacking energy: -50.579 Base-Backbone interact. energy: -0.899 local terms energy: -84.678781 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -144.740507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.740507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.740507 (E_RNA) where: Base-Base interactions energy: -63.474 where: short stacking energy: -53.755 Base-Backbone interact. energy: -0.162 local terms energy: -81.104522 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -126.538385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.538385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.538385 (E_RNA) where: Base-Base interactions energy: -39.394 where: short stacking energy: -38.367 Base-Backbone interact. energy: -0.184 local terms energy: -86.960281 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -449.593634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.593634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.593634 (E_RNA) where: Base-Base interactions energy: -305.793 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.164 local terms energy: -143.636181 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -40.310 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -457.972730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.972730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.972730 (E_RNA) where: Base-Base interactions energy: -320.199 where: short stacking energy: -126.716 Base-Backbone interact. energy: -1.123 local terms energy: -136.650454 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -390.889409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.889409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.889409 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.331 local terms energy: -129.915354 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -33.412 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -428.128505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.128505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.128505 (E_RNA) where: Base-Base interactions energy: -280.684 where: short stacking energy: -131.656 Base-Backbone interact. energy: -0.121 local terms energy: -147.323738 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -376.816619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.816619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.816619 (E_RNA) where: Base-Base interactions energy: -247.960 where: short stacking energy: -113.438 Base-Backbone interact. energy: -1.671 local terms energy: -127.185765 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -295.629322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.629322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.629322 (E_RNA) where: Base-Base interactions energy: -175.578 where: short stacking energy: -80.705 Base-Backbone interact. energy: 0.274 local terms energy: -120.325204 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -238.995014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.995014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.995014 (E_RNA) where: Base-Base interactions energy: -137.970 where: short stacking energy: -63.115 Base-Backbone interact. energy: -0.585 local terms energy: -100.439325 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -7.879 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -166.991634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.991634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.991634 (E_RNA) where: Base-Base interactions energy: -83.070 where: short stacking energy: -49.415 Base-Backbone interact. energy: -0.308 local terms energy: -83.613595 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: 0.115 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -141.032147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.032147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.032147 (E_RNA) where: Base-Base interactions energy: -55.196 where: short stacking energy: -49.522 Base-Backbone interact. energy: 0.221 local terms energy: -86.057057 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -130.587288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.587288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.587288 (E_RNA) where: Base-Base interactions energy: -60.016 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.077 local terms energy: -70.494743 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: 6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -471.180575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.180575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.180575 (E_RNA) where: Base-Base interactions energy: -315.496 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.085 local terms energy: -155.598850 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -43.710 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -452.543884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.543884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.543884 (E_RNA) where: Base-Base interactions energy: -319.380 where: short stacking energy: -122.772 Base-Backbone interact. energy: -1.051 local terms energy: -132.113425 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -29.191 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: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -383.643536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.643536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.643536 (E_RNA) where: Base-Base interactions energy: -253.994 where: short stacking energy: -109.161 Base-Backbone interact. energy: 1.209 local terms energy: -130.858181 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -424.852304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.852304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.852304 (E_RNA) where: Base-Base interactions energy: -285.042 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.065 local terms energy: -139.745790 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -362.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.297618 (E_RNA) where: Base-Base interactions energy: -244.563 where: short stacking energy: -104.245 Base-Backbone interact. energy: -1.108 local terms energy: -116.626100 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -269.609480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.609480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.609480 (E_RNA) where: Base-Base interactions energy: -148.870 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.450 local terms energy: -120.289004 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.185 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: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -230.543497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.543497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.543497 (E_RNA) where: Base-Base interactions energy: -142.438 where: short stacking energy: -68.975 Base-Backbone interact. energy: -0.298 local terms energy: -87.807064 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -12.811 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -149.852600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.852600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.852600 (E_RNA) where: Base-Base interactions energy: -59.371 where: short stacking energy: -58.858 Base-Backbone interact. energy: 0.105 local terms energy: -90.586731 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -7.028 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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -144.130460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.130460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.130460 (E_RNA) where: Base-Base interactions energy: -67.792 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.696 local terms energy: -75.642611 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -164.378015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.378015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.378015 (E_RNA) where: Base-Base interactions energy: -86.940 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.648 local terms energy: -76.789552 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -468.487557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.487557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.487557 (E_RNA) where: Base-Base interactions energy: -312.927 where: short stacking energy: -137.792 Base-Backbone interact. energy: -0.011 local terms energy: -155.550367 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -46.044 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -438.963122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.963122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.963122 (E_RNA) where: Base-Base interactions energy: -308.053 where: short stacking energy: -125.898 Base-Backbone interact. energy: -0.598 local terms energy: -130.312615 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -444.011441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.011441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.011441 (E_RNA) where: Base-Base interactions energy: -292.153 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.016 local terms energy: -151.842896 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -388.493435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.493435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.493435 (E_RNA) where: Base-Base interactions energy: -260.966 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.256 local terms energy: -127.271511 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -359.465672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.465672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.465672 (E_RNA) where: Base-Base interactions energy: -234.029 where: short stacking energy: -101.060 Base-Backbone interact. energy: 1.990 local terms energy: -127.426501 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -243.840391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.840391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.840391 (E_RNA) where: Base-Base interactions energy: -143.207 where: short stacking energy: -81.864 Base-Backbone interact. energy: -0.241 local terms energy: -100.392594 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -254.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.386519 (E_RNA) where: Base-Base interactions energy: -164.587 where: short stacking energy: -88.676 Base-Backbone interact. energy: -0.058 local terms energy: -89.741715 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -8.536 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -14.762 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -164.325058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.325058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.325058 (E_RNA) where: Base-Base interactions energy: -71.446 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.196 local terms energy: -92.683774 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -204.312586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.312586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.312586 (E_RNA) where: Base-Base interactions energy: -108.788 where: short stacking energy: -58.850 Base-Backbone interact. energy: 3.241 local terms energy: -98.765955 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -141.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.235628 (E_RNA) where: Base-Base interactions energy: -63.198 where: short stacking energy: -40.029 Base-Backbone interact. energy: -0.289 local terms energy: -77.749170 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: 2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -471.359156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.359156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.359156 (E_RNA) where: Base-Base interactions energy: -320.529 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.004 local terms energy: -150.825847 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -446.088757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.088757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.088757 (E_RNA) where: Base-Base interactions energy: -303.111 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.076 local terms energy: -142.901070 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.456 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -441.123965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.123965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.123965 (E_RNA) where: Base-Base interactions energy: -310.061 where: short stacking energy: -127.615 Base-Backbone interact. energy: 0.481 local terms energy: -131.544001 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -374.330255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.330255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.330255 (E_RNA) where: Base-Base interactions energy: -251.494 where: short stacking energy: -110.725 Base-Backbone interact. energy: 2.799 local terms energy: -125.635294 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -25.953 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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -378.039190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.039190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.039190 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.244 local terms energy: -118.621946 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -250.783045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.783045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.783045 (E_RNA) where: Base-Base interactions energy: -142.494 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.263 local terms energy: -108.026522 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -260.086176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.086176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.086176 (E_RNA) where: Base-Base interactions energy: -156.978 where: short stacking energy: -74.307 Base-Backbone interact. energy: 0.001 local terms energy: -103.109437 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -13.090 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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -241.078437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.078437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.078437 (E_RNA) where: Base-Base interactions energy: -144.453 where: short stacking energy: -70.570 Base-Backbone interact. energy: 2.614 local terms energy: -99.238751 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -124.216948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.216948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.216948 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -35.115 Base-Backbone interact. energy: -1.040 local terms energy: -80.819476 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -131.893934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.893934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.893934 (E_RNA) where: Base-Base interactions energy: -51.755 where: short stacking energy: -42.356 Base-Backbone interact. energy: -0.441 local terms energy: -79.697376 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -12.495 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: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -469.609048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.609048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.609048 (E_RNA) where: Base-Base interactions energy: -311.244 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.056 local terms energy: -158.309167 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -444.882615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.882615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.882615 (E_RNA) where: Base-Base interactions energy: -305.537 where: short stacking energy: -144.336 Base-Backbone interact. energy: -1.006 local terms energy: -138.339436 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.447 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -446.868676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.868676 (E_RNA) where: Base-Base interactions energy: -313.249 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.223 local terms energy: -133.396039 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -371.351460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.351460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.351460 (E_RNA) where: Base-Base interactions energy: -248.049 where: short stacking energy: -107.202 Base-Backbone interact. energy: -1.284 local terms energy: -122.018891 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -356.644017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.644017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.644017 (E_RNA) where: Base-Base interactions energy: -238.586 where: short stacking energy: -111.488 Base-Backbone interact. energy: 0.316 local terms energy: -118.373950 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -261.910587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.910587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.910587 (E_RNA) where: Base-Base interactions energy: -172.581 where: short stacking energy: -90.553 Base-Backbone interact. energy: -0.335 local terms energy: -88.994450 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -260.967103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.967103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.967103 (E_RNA) where: Base-Base interactions energy: -154.360 where: short stacking energy: -94.004 Base-Backbone interact. energy: -0.324 local terms energy: -106.283265 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -272.894757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.894757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.894757 (E_RNA) where: Base-Base interactions energy: -176.063 where: short stacking energy: -74.239 Base-Backbone interact. energy: 2.789 local terms energy: -99.620507 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -12.905 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: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -137.421515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.421515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.421515 (E_RNA) where: Base-Base interactions energy: -55.758 where: short stacking energy: -45.332 Base-Backbone interact. energy: 3.200 local terms energy: -84.863905 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -135.885496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.885496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.885496 (E_RNA) where: Base-Base interactions energy: -45.677 where: short stacking energy: -42.407 Base-Backbone interact. energy: 0.358 local terms energy: -90.566365 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -470.409440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.409440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.409440 (E_RNA) where: Base-Base interactions energy: -311.574 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.386 local terms energy: -158.449608 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -455.499910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.499910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.499910 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.645 local terms energy: -138.113455 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -439.778301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.778301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.778301 (E_RNA) where: Base-Base interactions energy: -290.067 where: short stacking energy: -136.038 Base-Backbone interact. energy: -0.249 local terms energy: -149.462618 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -367.514625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.514625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.514625 (E_RNA) where: Base-Base interactions energy: -245.623 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.477 local terms energy: -121.414988 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -26.439 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -357.248563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.248563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.248563 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.519 local terms energy: -116.887310 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -269.300215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.300215 (E_RNA) where: Base-Base interactions energy: -155.614 where: short stacking energy: -86.351 Base-Backbone interact. energy: -0.607 local terms energy: -113.078895 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -13.257 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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -274.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.435736 (E_RNA) where: Base-Base interactions energy: -179.897 where: short stacking energy: -86.359 Base-Backbone interact. energy: -1.615 local terms energy: -92.923573 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -211.987267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.987267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.987267 (E_RNA) where: Base-Base interactions energy: -130.248 where: short stacking energy: -64.300 Base-Backbone interact. energy: -0.492 local terms energy: -81.247058 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -6.804 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -135.992230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.992230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.992230 (E_RNA) where: Base-Base interactions energy: -54.568 where: short stacking energy: -40.005 Base-Backbone interact. energy: 0.696 local terms energy: -82.120800 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: 3.153 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: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -138.517742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.517742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.517742 (E_RNA) where: Base-Base interactions energy: -49.432 where: short stacking energy: -48.050 Base-Backbone interact. energy: -1.673 local terms energy: -87.412212 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: 4.063 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -469.709603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.709603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.709603 (E_RNA) where: Base-Base interactions energy: -313.287 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.063 local terms energy: -156.358865 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -45.879 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -460.019417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.019417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.019417 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -132.415 Base-Backbone interact. energy: -0.917 local terms energy: -148.281025 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -436.996883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.996883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.996883 (E_RNA) where: Base-Base interactions energy: -293.537 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.193 local terms energy: -143.267106 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -389.206036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.206036 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -116.838 Base-Backbone interact. energy: -0.873 local terms energy: -139.220832 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -32.408 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -359.904881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.904881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904881 (E_RNA) where: Base-Base interactions energy: -235.346 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.269 local terms energy: -124.290226 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -35.171 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -301.044469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.044469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.044469 (E_RNA) where: Base-Base interactions energy: -203.297 where: short stacking energy: -85.373 Base-Backbone interact. energy: -0.853 local terms energy: -96.894557 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -17.981 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -288.051287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.051287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.051287 (E_RNA) where: Base-Base interactions energy: -190.439 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.600 local terms energy: -97.012513 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -233.141060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.141060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.141060 (E_RNA) where: Base-Base interactions energy: -147.381 where: short stacking energy: -80.462 Base-Backbone interact. energy: -0.692 local terms energy: -85.067969 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -12.875 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -160.309185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.309185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.309185 (E_RNA) where: Base-Base interactions energy: -56.559 where: short stacking energy: -51.107 Base-Backbone interact. energy: -1.129 local terms energy: -102.621467 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -130.681509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.681509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.681509 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -29.756 Base-Backbone interact. energy: 1.330 local terms energy: -91.589473 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -4.514 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -461.879064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.879064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.879064 (E_RNA) where: Base-Base interactions energy: -305.047 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.008 local terms energy: -156.824846 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.140 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -466.737757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.737757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.737757 (E_RNA) where: Base-Base interactions energy: -331.279 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.403 local terms energy: -135.055018 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -440.808194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.808194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.808194 (E_RNA) where: Base-Base interactions energy: -298.821 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.024 local terms energy: -141.962919 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.770 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -384.082030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.082030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.082030 (E_RNA) where: Base-Base interactions energy: -263.645 where: short stacking energy: -108.325 Base-Backbone interact. energy: -1.233 local terms energy: -119.204676 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -30.059 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -376.883558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.883558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.883558 (E_RNA) where: Base-Base interactions energy: -251.000 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.067 local terms energy: -125.816787 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -289.396984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.396984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.396984 (E_RNA) where: Base-Base interactions energy: -182.533 where: short stacking energy: -85.660 Base-Backbone interact. energy: -1.227 local terms energy: -105.636528 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -16.568 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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -320.874860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.874860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.874860 (E_RNA) where: Base-Base interactions energy: -191.997 where: short stacking energy: -96.699 Base-Backbone interact. energy: 0.127 local terms energy: -129.005132 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -253.925457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.925457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.925457 (E_RNA) where: Base-Base interactions energy: -146.832 where: short stacking energy: -71.796 Base-Backbone interact. energy: 0.349 local terms energy: -107.443192 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -17.360 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: 33 Temperature: 1.300000 Total energy: -131.025086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.025086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.025086 (E_RNA) where: Base-Base interactions energy: -40.005 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.298 local terms energy: -90.721739 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -136.798204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.798204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.798204 (E_RNA) where: Base-Base interactions energy: -53.419 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.729 local terms energy: -82.650205 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -479.049180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.049180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.049180 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -139.099 Base-Backbone interact. energy: 2.531 local terms energy: -149.495137 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.528 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -460.681935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.681935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.681935 (E_RNA) where: Base-Base interactions energy: -305.002 where: short stacking energy: -152.134 Base-Backbone interact. energy: 1.082 local terms energy: -156.762591 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -452.326016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.326016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.326016 (E_RNA) where: Base-Base interactions energy: -301.908 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.003 local terms energy: -150.414829 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -45.539 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -379.652778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.652778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.652778 (E_RNA) where: Base-Base interactions energy: -250.415 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.794 local terms energy: -128.443644 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -361.246754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.246754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.246754 (E_RNA) where: Base-Base interactions energy: -235.180 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.086 local terms energy: -125.980066 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -287.604915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.604915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.604915 (E_RNA) where: Base-Base interactions energy: -168.772 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.175 local terms energy: -118.657797 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -12.764 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -346.239813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.239813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.239813 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -106.142 Base-Backbone interact. energy: 0.331 local terms energy: -121.648913 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -24.840 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -263.472761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.472761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.472761 (E_RNA) where: Base-Base interactions energy: -157.424 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.002 local terms energy: -106.047034 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -139.226968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.226968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.226968 (E_RNA) where: Base-Base interactions energy: -57.438 where: short stacking energy: -55.837 Base-Backbone interact. energy: -0.303 local terms energy: -81.486222 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -3.097 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: 34 Temperature: 1.350000 Total energy: -159.207094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.207094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.207094 (E_RNA) where: Base-Base interactions energy: -64.692 where: short stacking energy: -50.145 Base-Backbone interact. energy: -1.320 local terms energy: -93.194366 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -479.273575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.273575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.273575 (E_RNA) where: Base-Base interactions energy: -334.777 where: short stacking energy: -133.497 Base-Backbone interact. energy: 0.419 local terms energy: -144.915359 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -459.288505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.288505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.288505 (E_RNA) where: Base-Base interactions energy: -313.138 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.076 local terms energy: -146.074557 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -453.026334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.026334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.026334 (E_RNA) where: Base-Base interactions energy: -315.043 where: short stacking energy: -143.067 Base-Backbone interact. energy: 0.494 local terms energy: -138.477611 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -43.288 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -357.008715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.008715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.008715 (E_RNA) where: Base-Base interactions energy: -235.552 where: short stacking energy: -109.199 Base-Backbone interact. energy: 0.296 local terms energy: -121.752623 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -369.493876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.493876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.493876 (E_RNA) where: Base-Base interactions energy: -250.501 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.295 local terms energy: -118.697161 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -29.076 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -300.729838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.729838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.729838 (E_RNA) where: Base-Base interactions energy: -190.087 where: short stacking energy: -83.044 Base-Backbone interact. energy: -1.824 local terms energy: -108.819275 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -251.377845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.377845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.377845 (E_RNA) where: Base-Base interactions energy: -148.337 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.232 local terms energy: -102.808100 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -13.227 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -239.626584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.626584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.626584 (E_RNA) where: Base-Base interactions energy: -145.067 where: short stacking energy: -73.728 Base-Backbone interact. energy: 0.393 local terms energy: -94.952652 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -14.764 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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -147.524412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.524412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.524412 (E_RNA) where: Base-Base interactions energy: -60.712 where: short stacking energy: -56.310 Base-Backbone interact. energy: 1.741 local terms energy: -88.554114 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -131.525050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.525050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.525050 (E_RNA) where: Base-Base interactions energy: -50.819 where: short stacking energy: -49.394 Base-Backbone interact. energy: -0.692 local terms energy: -80.014443 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -477.569164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.569164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.569164 (E_RNA) where: Base-Base interactions energy: -333.633 where: short stacking energy: -136.550 Base-Backbone interact. energy: -0.148 local terms energy: -143.788172 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -21.689 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -457.044294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.044294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.044294 (E_RNA) where: Base-Base interactions energy: -308.840 where: short stacking energy: -144.475 Base-Backbone interact. energy: -0.002 local terms energy: -148.202946 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -454.592364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.592364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.592364 (E_RNA) where: Base-Base interactions energy: -304.033 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.166 local terms energy: -150.393787 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -371.042449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.042449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042449 (E_RNA) where: Base-Base interactions energy: -246.365 where: short stacking energy: -112.268 Base-Backbone interact. energy: -0.379 local terms energy: -124.298453 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -29.994 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -381.742029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.742029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.742029 (E_RNA) where: Base-Base interactions energy: -267.722 where: short stacking energy: -127.800 Base-Backbone interact. energy: -0.372 local terms energy: -113.648214 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -334.895276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.895276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.895276 (E_RNA) where: Base-Base interactions energy: -221.627 where: short stacking energy: -108.338 Base-Backbone interact. energy: 2.326 local terms energy: -115.593381 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -22.736 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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -242.191819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.191819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.191819 (E_RNA) where: Base-Base interactions energy: -152.429 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.442 local terms energy: -89.320985 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -238.438032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.438032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.438032 (E_RNA) where: Base-Base interactions energy: -136.136 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.232 local terms energy: -102.069747 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -19.908 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: 36 Temperature: 1.300000 Total energy: -148.502167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.502167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.502167 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -47.837 Base-Backbone interact. energy: -0.732 local terms energy: -99.932846 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -141.920742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.920742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.920742 (E_RNA) where: Base-Base interactions energy: -49.673 where: short stacking energy: -28.310 Base-Backbone interact. energy: 0.605 local terms energy: -92.853500 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: 3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -473.185694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.185694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.185694 (E_RNA) where: Base-Base interactions energy: -338.500 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.194 local terms energy: -134.491716 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -443.356862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.356862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.356862 (E_RNA) where: Base-Base interactions energy: -300.175 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.143 local terms energy: -143.038901 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -431.779423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.779423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.779423 (E_RNA) where: Base-Base interactions energy: -293.915 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.154 local terms energy: -137.709883 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -389.573861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.573861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.573861 (E_RNA) where: Base-Base interactions energy: -257.262 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.280 local terms energy: -132.032535 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -368.655122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.655122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.655122 (E_RNA) where: Base-Base interactions energy: -245.768 where: short stacking energy: -102.116 Base-Backbone interact. energy: 0.491 local terms energy: -123.378280 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -325.332037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.332037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.332037 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -97.668 Base-Backbone interact. energy: 0.747 local terms energy: -122.602363 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -23.853 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -249.847192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.847192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.847192 (E_RNA) where: Base-Base interactions energy: -140.102 where: short stacking energy: -70.387 Base-Backbone interact. energy: -0.362 local terms energy: -109.383577 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -219.828245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.828245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.828245 (E_RNA) where: Base-Base interactions energy: -121.241 where: short stacking energy: -67.850 Base-Backbone interact. energy: -1.844 local terms energy: -96.743653 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -137.442457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.442457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.442457 (E_RNA) where: Base-Base interactions energy: -45.798 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.870 local terms energy: -90.774592 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -4.003 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -143.000536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.000536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.000536 (E_RNA) where: Base-Base interactions energy: -51.821 where: short stacking energy: -45.454 Base-Backbone interact. energy: -0.387 local terms energy: -90.792486 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -3.554 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -454.568800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.568800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.568800 (E_RNA) where: Base-Base interactions energy: -307.050 where: short stacking energy: -144.558 Base-Backbone interact. energy: 0.856 local terms energy: -148.374083 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -470.607670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.607670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.607670 (E_RNA) where: Base-Base interactions energy: -338.949 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.324 local terms energy: -131.334331 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -448.316444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.316444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.316444 (E_RNA) where: Base-Base interactions energy: -303.226 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.184 local terms energy: -144.906147 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -385.961497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.961497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.961497 (E_RNA) where: Base-Base interactions energy: -266.012 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.869 local terms energy: -119.079756 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -338.543143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.543143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.543143 (E_RNA) where: Base-Base interactions energy: -216.248 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.293 local terms energy: -122.002594 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -341.658010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.658010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.658010 (E_RNA) where: Base-Base interactions energy: -231.058 where: short stacking energy: -99.912 Base-Backbone interact. energy: 0.931 local terms energy: -111.531165 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -237.922521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.922521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.922521 (E_RNA) where: Base-Base interactions energy: -145.733 where: short stacking energy: -76.572 Base-Backbone interact. energy: -0.229 local terms energy: -91.960615 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -6.783 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: 38 Temperature: 1.250000 Total energy: -244.684262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.684262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.684262 (E_RNA) where: Base-Base interactions energy: -153.277 where: short stacking energy: -84.200 Base-Backbone interact. energy: 0.782 local terms energy: -92.188467 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -144.159261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.159261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.159261 (E_RNA) where: Base-Base interactions energy: -60.871 where: short stacking energy: -58.381 Base-Backbone interact. energy: 0.730 local terms energy: -84.018973 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -138.531530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.531530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.531530 (E_RNA) where: Base-Base interactions energy: -45.267 where: short stacking energy: -36.322 Base-Backbone interact. energy: -0.558 local terms energy: -92.706929 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: 0.600 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -466.629555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.629555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.629555 (E_RNA) where: Base-Base interactions energy: -316.620 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.293 local terms energy: -149.716307 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -44.017 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -471.838059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.838059 (E_RNA) where: Base-Base interactions energy: -333.037 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.349 local terms energy: -138.451890 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -39.323 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -449.185812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.185812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.185812 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.090 local terms energy: -144.435154 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -40.255 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -391.732659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732659 (E_RNA) where: Base-Base interactions energy: -262.256 where: short stacking energy: -121.371 Base-Backbone interact. energy: -0.418 local terms energy: -129.058893 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -356.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.874076 (E_RNA) where: Base-Base interactions energy: -230.985 where: short stacking energy: -108.328 Base-Backbone interact. energy: -0.381 local terms energy: -125.508064 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -26.591 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -360.259794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259794 (E_RNA) where: Base-Base interactions energy: -235.582 where: short stacking energy: -101.449 Base-Backbone interact. energy: 5.822 local terms energy: -130.499760 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -261.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.252710 (E_RNA) where: Base-Base interactions energy: -152.944 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.505 local terms energy: -107.803771 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -234.471862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.471862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.471862 (E_RNA) where: Base-Base interactions energy: -136.610 where: short stacking energy: -79.332 Base-Backbone interact. energy: 1.284 local terms energy: -99.145711 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -12.654 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -142.025624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.025624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.025624 (E_RNA) where: Base-Base interactions energy: -50.112 where: short stacking energy: -45.714 Base-Backbone interact. energy: -0.551 local terms energy: -91.362394 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -151.052947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.052947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.052947 (E_RNA) where: Base-Base interactions energy: -54.452 where: short stacking energy: -36.813 Base-Backbone interact. energy: -0.339 local terms energy: -96.261861 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -13.379 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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -476.292643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292643 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -133.989 Base-Backbone interact. energy: -1.120 local terms energy: -141.250848 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -40.620 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -450.600928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.600928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.600928 (E_RNA) where: Base-Base interactions energy: -300.366 where: short stacking energy: -143.804 Base-Backbone interact. energy: -0.078 local terms energy: -150.157128 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -46.111 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -393.836709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.836709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.836709 (E_RNA) where: Base-Base interactions energy: -262.236 where: short stacking energy: -118.991 Base-Backbone interact. energy: -1.759 local terms energy: -129.841570 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -30.913 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -427.103113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.103113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.103113 (E_RNA) where: Base-Base interactions energy: -284.120 where: short stacking energy: -127.682 Base-Backbone interact. energy: -0.201 local terms energy: -142.781697 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -357.670004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.670004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.670004 (E_RNA) where: Base-Base interactions energy: -226.029 where: short stacking energy: -97.613 Base-Backbone interact. energy: -2.518 local terms energy: -129.123478 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -320.302647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.302647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.302647 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -98.410 Base-Backbone interact. energy: 1.399 local terms energy: -121.992309 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -235.124633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.124633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.124633 (E_RNA) where: Base-Base interactions energy: -141.636 where: short stacking energy: -80.280 Base-Backbone interact. energy: -0.134 local terms energy: -93.354784 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -221.295813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.295813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.295813 (E_RNA) where: Base-Base interactions energy: -120.076 where: short stacking energy: -68.649 Base-Backbone interact. energy: 0.690 local terms energy: -101.909597 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -9.981 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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -138.700611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.700611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.700611 (E_RNA) where: Base-Base interactions energy: -51.516 where: short stacking energy: -50.069 Base-Backbone interact. energy: -0.560 local terms energy: -86.623923 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -5.493 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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -149.823381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.823381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.823381 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -45.565 Base-Backbone interact. energy: -0.100 local terms energy: -86.346397 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -6.760 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: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -487.313919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.313919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.313919 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.684 local terms energy: -145.967538 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -440.727305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.727305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.727305 (E_RNA) where: Base-Base interactions energy: -310.027 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.019 local terms energy: -130.681052 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -391.144119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.144119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.144119 (E_RNA) where: Base-Base interactions energy: -260.994 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.601 local terms energy: -129.548552 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -29.953 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -428.614860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.614860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.614860 (E_RNA) where: Base-Base interactions energy: -291.680 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.013 local terms energy: -136.922090 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -36.875 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -367.314456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.314456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.314456 (E_RNA) where: Base-Base interactions energy: -239.654 where: short stacking energy: -105.723 Base-Backbone interact. energy: -0.445 local terms energy: -127.216255 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -328.773209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.773209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.773209 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -92.981 Base-Backbone interact. energy: -1.079 local terms energy: -130.082885 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -248.644418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.644418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.644418 (E_RNA) where: Base-Base interactions energy: -135.060 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.642 local terms energy: -112.942086 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -226.070799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.070799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.070799 (E_RNA) where: Base-Base interactions energy: -132.388 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.556 local terms energy: -93.127200 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -142.729028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.729028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.729028 (E_RNA) where: Base-Base interactions energy: -54.524 where: short stacking energy: -47.578 Base-Backbone interact. energy: -0.936 local terms energy: -87.268626 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -127.057990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.057990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.057990 (E_RNA) where: Base-Base interactions energy: -43.722 where: short stacking energy: -24.627 Base-Backbone interact. energy: 2.630 local terms energy: -85.966040 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: 6.171 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: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -472.342373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.342373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342373 (E_RNA) where: Base-Base interactions energy: -330.673 where: short stacking energy: -132.481 Base-Backbone interact. energy: -1.370 local terms energy: -140.298714 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -458.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.345975 (E_RNA) where: Base-Base interactions energy: -320.669 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.214 local terms energy: -137.463021 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -449.086837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.086837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.086837 (E_RNA) where: Base-Base interactions energy: -293.640 where: short stacking energy: -138.935 Base-Backbone interact. energy: -0.028 local terms energy: -155.418705 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.645 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -384.563472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.563472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.563472 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -108.430 Base-Backbone interact. energy: -1.560 local terms energy: -127.263075 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -367.140950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.140950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.140950 (E_RNA) where: Base-Base interactions energy: -243.278 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.464 local terms energy: -123.399126 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -331.039979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.039979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.039979 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -103.098 Base-Backbone interact. energy: -0.591 local terms energy: -115.074317 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -238.887381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.887381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.887381 (E_RNA) where: Base-Base interactions energy: -138.592 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.610 local terms energy: -99.685377 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -14.731 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -225.921961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.921961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.921961 (E_RNA) where: Base-Base interactions energy: -118.204 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.489 local terms energy: -107.228166 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -20.146 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: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -168.024968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.024968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.024968 (E_RNA) where: Base-Base interactions energy: -77.345 where: short stacking energy: -54.279 Base-Backbone interact. energy: -0.240 local terms energy: -90.440162 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -2.619 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: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -130.256672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.256672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.256672 (E_RNA) where: Base-Base interactions energy: -49.081 where: short stacking energy: -44.272 Base-Backbone interact. energy: -0.075 local terms energy: -81.101113 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -471.098835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.098835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.098835 (E_RNA) where: Base-Base interactions energy: -329.422 where: short stacking energy: -131.438 Base-Backbone interact. energy: 0.643 local terms energy: -142.319401 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -451.469044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.469044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469044 (E_RNA) where: Base-Base interactions energy: -298.990 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.002 local terms energy: -152.477092 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -438.616455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.616455 (E_RNA) where: Base-Base interactions energy: -297.396 where: short stacking energy: -128.088 Base-Backbone interact. energy: -1.768 local terms energy: -139.452142 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -391.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.487237 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -129.627 Base-Backbone interact. energy: 0.648 local terms energy: -115.160614 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -361.880957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.880957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.880957 (E_RNA) where: Base-Base interactions energy: -237.381 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.164 local terms energy: -124.336100 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -30.409 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: 43 Temperature: 1.150000 Total energy: -278.968383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.968383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.968383 (E_RNA) where: Base-Base interactions energy: -164.855 where: short stacking energy: -80.008 Base-Backbone interact. energy: 0.713 local terms energy: -114.826437 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -307.631622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.631622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.631622 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -97.405 Base-Backbone interact. energy: -0.501 local terms energy: -106.465608 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -141.979488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.979488 (E_RNA) where: Base-Base interactions energy: -52.106 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.288 local terms energy: -89.585585 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -221.849475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.849475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.849475 (E_RNA) where: Base-Base interactions energy: -117.976 where: short stacking energy: -58.501 Base-Backbone interact. energy: 1.091 local terms energy: -104.964929 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -162.801407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.801407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.801407 (E_RNA) where: Base-Base interactions energy: -80.417 where: short stacking energy: -55.811 Base-Backbone interact. energy: -1.195 local terms energy: -81.189318 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -4.335 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: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -470.198160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.198160 (E_RNA) where: Base-Base interactions energy: -325.307 where: short stacking energy: -130.351 Base-Backbone interact. energy: -0.928 local terms energy: -143.963782 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -449.040392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040392 (E_RNA) where: Base-Base interactions energy: -306.649 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.101 local terms energy: -142.289995 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -45.643 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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -430.030156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.030156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.030156 (E_RNA) where: Base-Base interactions energy: -283.731 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.253 local terms energy: -146.046018 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -381.990346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.990346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.990346 (E_RNA) where: Base-Base interactions energy: -258.964 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.228 local terms energy: -122.798856 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -382.493826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.493826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493826 (E_RNA) where: Base-Base interactions energy: -255.605 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.345 local terms energy: -126.543681 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -252.806335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.806335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.806335 (E_RNA) where: Base-Base interactions energy: -163.191 where: short stacking energy: -84.513 Base-Backbone interact. energy: 1.343 local terms energy: -90.958234 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -7.227 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -304.379592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.379592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.379592 (E_RNA) where: Base-Base interactions energy: -187.374 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.358 local terms energy: -116.646792 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -16.194 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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -183.776771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.776771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.776771 (E_RNA) where: Base-Base interactions energy: -104.636 where: short stacking energy: -50.332 Base-Backbone interact. energy: -0.679 local terms energy: -78.461705 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: 2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -218.655665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.655665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.655665 (E_RNA) where: Base-Base interactions energy: -123.540 where: short stacking energy: -65.174 Base-Backbone interact. energy: -0.049 local terms energy: -95.066584 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -11.204 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -135.027773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.027773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.027773 (E_RNA) where: Base-Base interactions energy: -47.415 where: short stacking energy: -21.294 Base-Backbone interact. energy: -0.513 local terms energy: -87.099559 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -465.232745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.232745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.232745 (E_RNA) where: Base-Base interactions energy: -328.874 where: short stacking energy: -136.485 Base-Backbone interact. energy: 2.094 local terms energy: -138.453459 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -456.594551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.594551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.594551 (E_RNA) where: Base-Base interactions energy: -313.680 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.160 local terms energy: -142.754845 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -440.205635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.205635 (E_RNA) where: Base-Base interactions energy: -292.840 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.204 local terms energy: -147.161648 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -384.864399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.864399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.864399 (E_RNA) where: Base-Base interactions energy: -248.876 where: short stacking energy: -118.578 Base-Backbone interact. energy: 0.785 local terms energy: -136.773344 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -32.112 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -374.205803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.205803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.205803 (E_RNA) where: Base-Base interactions energy: -244.251 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.331 local terms energy: -129.623981 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -302.769898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.769898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.769898 (E_RNA) where: Base-Base interactions energy: -195.333 where: short stacking energy: -92.135 Base-Backbone interact. energy: -1.453 local terms energy: -105.984265 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -14.559 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -284.205178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.205178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.205178 (E_RNA) where: Base-Base interactions energy: -170.927 where: short stacking energy: -83.609 Base-Backbone interact. energy: 2.101 local terms energy: -115.379082 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -220.338930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.338930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.338930 (E_RNA) where: Base-Base interactions energy: -120.145 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.097 local terms energy: -100.097839 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -217.708050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.708050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.708050 (E_RNA) where: Base-Base interactions energy: -127.872 where: short stacking energy: -60.068 Base-Backbone interact. energy: -0.350 local terms energy: -89.486208 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -8.366 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -135.813787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.813787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.813787 (E_RNA) where: Base-Base interactions energy: -54.844 where: short stacking energy: -43.282 Base-Backbone interact. energy: 3.092 local terms energy: -84.061423 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -2.594 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -460.982867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.982867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.982867 (E_RNA) where: Base-Base interactions energy: -310.136 where: short stacking energy: -147.349 Base-Backbone interact. energy: -0.004 local terms energy: -150.842726 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.412 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -457.354575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.354575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.354575 (E_RNA) where: Base-Base interactions energy: -321.122 where: short stacking energy: -133.009 Base-Backbone interact. energy: -1.181 local terms energy: -135.051100 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -32.746 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -444.200512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.200512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.200512 (E_RNA) where: Base-Base interactions energy: -296.672 where: short stacking energy: -132.034 Base-Backbone interact. energy: -0.718 local terms energy: -146.810940 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -39.626 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -368.758933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.758933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.758933 (E_RNA) where: Base-Base interactions energy: -241.105 where: short stacking energy: -123.507 Base-Backbone interact. energy: 0.469 local terms energy: -128.123074 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -322.128309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.128309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.128309 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -103.197 Base-Backbone interact. energy: -0.268 local terms energy: -109.808014 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -22.081 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -363.401840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.401840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.401840 (E_RNA) where: Base-Base interactions energy: -237.987 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.423 local terms energy: -124.991753 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -294.317077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.317077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.317077 (E_RNA) where: Base-Base interactions energy: -181.514 where: short stacking energy: -86.795 Base-Backbone interact. energy: 0.607 local terms energy: -113.409871 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -208.949545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.949545 (E_RNA) where: Base-Base interactions energy: -114.961 where: short stacking energy: -54.539 Base-Backbone interact. energy: -0.251 local terms energy: -93.737798 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -7.803 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: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -204.011326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.011326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.011326 (E_RNA) where: Base-Base interactions energy: -113.236 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.177 local terms energy: -90.598599 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -140.820498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.820498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.820498 (E_RNA) where: Base-Base interactions energy: -47.323 where: short stacking energy: -43.814 Base-Backbone interact. energy: -1.036 local terms energy: -92.461348 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -459.135018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.135018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.135018 (E_RNA) where: Base-Base interactions energy: -304.485 where: short stacking energy: -149.955 Base-Backbone interact. energy: 0.854 local terms energy: -155.503696 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -45.287 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -456.835252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.835252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.835252 (E_RNA) where: Base-Base interactions energy: -321.898 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.002 local terms energy: -134.934858 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -437.518290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.518290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.518290 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -132.270 Base-Backbone interact. energy: 0.520 local terms energy: -118.098991 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -373.707539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.707539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.707539 (E_RNA) where: Base-Base interactions energy: -243.839 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.104 local terms energy: -129.764755 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -333.099731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.099731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.099731 (E_RNA) where: Base-Base interactions energy: -213.179 where: short stacking energy: -107.069 Base-Backbone interact. energy: 0.905 local terms energy: -120.825759 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -350.013631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.013631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.013631 (E_RNA) where: Base-Base interactions energy: -232.993 where: short stacking energy: -100.518 Base-Backbone interact. energy: -3.085 local terms energy: -113.935464 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -316.869858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.869858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.869858 (E_RNA) where: Base-Base interactions energy: -196.197 where: short stacking energy: -100.987 Base-Backbone interact. energy: 0.096 local terms energy: -120.768876 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -218.599597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.599597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.599597 (E_RNA) where: Base-Base interactions energy: -122.024 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.053 local terms energy: -96.522498 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -215.869506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.869506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.869506 (E_RNA) where: Base-Base interactions energy: -114.711 where: short stacking energy: -65.292 Base-Backbone interact. energy: 0.697 local terms energy: -101.854652 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -11.962 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -144.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.048938 (E_RNA) where: Base-Base interactions energy: -69.170 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.325 local terms energy: -74.554336 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.810 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -465.560806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.560806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.560806 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.016 local terms energy: -148.054286 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -45.148 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -450.226006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.226006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.226006 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -137.157 Base-Backbone interact. energy: -0.002 local terms energy: -146.687500 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -40.881 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -449.835545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.835545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.835545 (E_RNA) where: Base-Base interactions energy: -313.076 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.381 local terms energy: -136.378317 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -378.999325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.999325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.999325 (E_RNA) where: Base-Base interactions energy: -241.069 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.499 local terms energy: -137.432236 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.970 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -360.490606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.490606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.490606 (E_RNA) where: Base-Base interactions energy: -232.959 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.362 local terms energy: -127.169273 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -18.491 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -319.341351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.341351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.341351 (E_RNA) where: Base-Base interactions energy: -204.287 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.712 local terms energy: -114.342334 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -325.419093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.419093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.419093 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.310 local terms energy: -112.065687 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -220.539105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.539105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.539105 (E_RNA) where: Base-Base interactions energy: -129.078 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.652 local terms energy: -90.808843 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -182.380398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.380398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.380398 (E_RNA) where: Base-Base interactions energy: -103.248 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.871 local terms energy: -78.260989 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -136.929948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.929948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.929948 (E_RNA) where: Base-Base interactions energy: -60.263 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.469 local terms energy: -76.198755 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -465.836754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.836754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.836754 (E_RNA) where: Base-Base interactions energy: -321.673 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.605 local terms energy: -143.558798 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -461.142030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.142030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.142030 (E_RNA) where: Base-Base interactions energy: -319.885 where: short stacking energy: -126.098 Base-Backbone interact. energy: 1.110 local terms energy: -142.366798 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -458.179634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.179634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.179634 (E_RNA) where: Base-Base interactions energy: -313.034 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.016 local terms energy: -145.128890 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -45.779 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -352.049515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.049515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.049515 (E_RNA) where: Base-Base interactions energy: -243.783 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.252 local terms energy: -108.014378 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.638 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -381.881286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.881286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.881286 (E_RNA) where: Base-Base interactions energy: -264.420 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.097 local terms energy: -117.363652 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -330.531253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.531253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.531253 (E_RNA) where: Base-Base interactions energy: -204.163 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.087 local terms energy: -126.281021 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -28.747 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -329.329356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.329356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.329356 (E_RNA) where: Base-Base interactions energy: -210.370 where: short stacking energy: -99.274 Base-Backbone interact. energy: -1.219 local terms energy: -117.741283 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -209.953568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.953568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.953568 (E_RNA) where: Base-Base interactions energy: -116.338 where: short stacking energy: -59.167 Base-Backbone interact. energy: -0.751 local terms energy: -92.864239 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.023 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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -229.612789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.612789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.612789 (E_RNA) where: Base-Base interactions energy: -127.301 where: short stacking energy: -78.058 Base-Backbone interact. energy: -0.609 local terms energy: -101.703087 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -120.654871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.654871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.654871 (E_RNA) where: Base-Base interactions energy: -43.406 where: short stacking energy: -33.893 Base-Backbone interact. energy: 0.442 local terms energy: -77.691661 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: 1.737 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -472.339229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.339229 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -137.405 Base-Backbone interact. energy: 0.739 local terms energy: -140.993402 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -454.735710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.735710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.735710 (E_RNA) where: Base-Base interactions energy: -303.413 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.015 local terms energy: -151.307482 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -445.964872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.964872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964872 (E_RNA) where: Base-Base interactions energy: -298.869 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.268 local terms energy: -146.827849 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -362.234676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.234676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.234676 (E_RNA) where: Base-Base interactions energy: -234.754 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.856 local terms energy: -126.624567 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -377.982734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.982734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982734 (E_RNA) where: Base-Base interactions energy: -260.019 where: short stacking energy: -113.563 Base-Backbone interact. energy: 1.062 local terms energy: -119.025819 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -31.395 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -306.330161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.330161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.330161 (E_RNA) where: Base-Base interactions energy: -190.303 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.036 local terms energy: -115.990718 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -295.890943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.890943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.890943 (E_RNA) where: Base-Base interactions energy: -192.053 where: short stacking energy: -99.729 Base-Backbone interact. energy: -0.832 local terms energy: -103.005363 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -212.175479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.175479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.175479 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.504 local terms energy: -84.608662 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -2.624 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -186.521269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.521269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.521269 (E_RNA) where: Base-Base interactions energy: -97.143 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.667 local terms energy: -88.711143 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -10.867 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -130.717425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.717425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.717425 (E_RNA) where: Base-Base interactions energy: -50.540 where: short stacking energy: -46.612 Base-Backbone interact. energy: 0.276 local terms energy: -80.453521 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: 0.046 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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -479.441728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.441728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.441728 (E_RNA) where: Base-Base interactions energy: -331.431 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.812 local terms energy: -147.199177 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -443.467607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.467607 (E_RNA) where: Base-Base interactions energy: -301.683 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.313 local terms energy: -141.472587 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -443.250059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.250059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.250059 (E_RNA) where: Base-Base interactions energy: -293.787 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.022 local terms energy: -149.441396 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -47.928 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -391.498582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.498582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.498582 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.620 local terms energy: -141.881894 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -34.333 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -331.886348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.886348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.886348 (E_RNA) where: Base-Base interactions energy: -221.608 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.252 local terms energy: -110.026327 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -314.018335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.018335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.018335 (E_RNA) where: Base-Base interactions energy: -201.425 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.214 local terms energy: -112.379850 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -298.769994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.769994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.769994 (E_RNA) where: Base-Base interactions energy: -180.399 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.350 local terms energy: -118.021159 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -199.407029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.407029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.407029 (E_RNA) where: Base-Base interactions energy: -110.645 where: short stacking energy: -66.524 Base-Backbone interact. energy: 0.117 local terms energy: -88.879475 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -12.800 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -209.048534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.048534 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.606 local terms energy: -76.733996 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -3.841 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -134.404880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.404880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.404880 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.311 local terms energy: -90.044034 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -473.578560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.578560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.578560 (E_RNA) where: Base-Base interactions energy: -325.418 where: short stacking energy: -140.498 Base-Backbone interact. energy: -1.089 local terms energy: -147.071580 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -456.999449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999449 (E_RNA) where: Base-Base interactions energy: -293.273 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.001 local terms energy: -163.724950 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -455.488078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.488078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.488078 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.021 local terms energy: -147.350405 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -379.235142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.235142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.235142 (E_RNA) where: Base-Base interactions energy: -249.447 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.136 local terms energy: -129.651742 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -35.293 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -325.451458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.451458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.451458 (E_RNA) where: Base-Base interactions energy: -194.932 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.478 local terms energy: -130.041462 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -337.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.274544 (E_RNA) where: Base-Base interactions energy: -212.375 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.244 local terms energy: -124.655759 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -32.185 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -324.628477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.628477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.628477 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -98.859 Base-Backbone interact. energy: -0.315 local terms energy: -110.384787 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -21.164 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: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -221.628601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.628601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.628601 (E_RNA) where: Base-Base interactions energy: -119.632 where: short stacking energy: -42.080 Base-Backbone interact. energy: -0.564 local terms energy: -101.432121 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -220.154238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.154238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.154238 (E_RNA) where: Base-Base interactions energy: -127.816 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.375 local terms energy: -91.963224 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -14.170 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -136.543629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.543629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.543629 (E_RNA) where: Base-Base interactions energy: -55.971 where: short stacking energy: -36.572 Base-Backbone interact. energy: -0.345 local terms energy: -80.228085 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -472.667568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.667568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.667568 (E_RNA) where: Base-Base interactions energy: -328.635 where: short stacking energy: -133.288 Base-Backbone interact. energy: 1.066 local terms energy: -145.098574 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -447.767733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.767733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.767733 (E_RNA) where: Base-Base interactions energy: -300.438 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.056 local terms energy: -147.273195 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -451.603451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.603451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.603451 (E_RNA) where: Base-Base interactions energy: -310.714 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.141 local terms energy: -140.748265 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -39.789 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -377.397355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.397355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.397355 (E_RNA) where: Base-Base interactions energy: -246.136 where: short stacking energy: -119.191 Base-Backbone interact. energy: -0.353 local terms energy: -130.908054 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -29.644 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -340.900002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.900002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.900002 (E_RNA) where: Base-Base interactions energy: -217.150 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.033 local terms energy: -123.716529 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.040 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -302.983160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.983160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.983160 (E_RNA) where: Base-Base interactions energy: -183.757 where: short stacking energy: -89.083 Base-Backbone interact. energy: -0.738 local terms energy: -118.487508 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -314.615313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.615313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.615313 (E_RNA) where: Base-Base interactions energy: -206.332 where: short stacking energy: -92.014 Base-Backbone interact. energy: -1.801 local terms energy: -106.482515 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -210.494323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.494323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.494323 (E_RNA) where: Base-Base interactions energy: -115.430 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.269 local terms energy: -94.795718 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -195.776951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.776951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.776951 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -53.900 Base-Backbone interact. energy: -0.294 local terms energy: -97.829470 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -24.496 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -132.963172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.963172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.963172 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -42.503 Base-Backbone interact. energy: 1.400 local terms energy: -89.688116 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.202 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -474.640238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.640238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.640238 (E_RNA) where: Base-Base interactions energy: -321.986 where: short stacking energy: -132.353 Base-Backbone interact. energy: -1.824 local terms energy: -150.830740 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -451.253580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.253580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.253580 (E_RNA) where: Base-Base interactions energy: -307.244 where: short stacking energy: -146.283 Base-Backbone interact. energy: 0.020 local terms energy: -144.029545 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -452.785949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.785949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.785949 (E_RNA) where: Base-Base interactions energy: -316.980 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.101 local terms energy: -135.705150 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -367.661122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.661122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.661122 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -115.836 Base-Backbone interact. energy: 0.680 local terms energy: -125.066657 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -24.315 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -339.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.406989 (E_RNA) where: Base-Base interactions energy: -214.002 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.222 local terms energy: -125.182790 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -27.648 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -288.279625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.279625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.279625 (E_RNA) where: Base-Base interactions energy: -184.885 where: short stacking energy: -104.268 Base-Backbone interact. energy: -1.136 local terms energy: -102.258466 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -321.323893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.323893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.323893 (E_RNA) where: Base-Base interactions energy: -200.942 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.289 local terms energy: -120.092218 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.432 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -238.364925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.364925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.364925 (E_RNA) where: Base-Base interactions energy: -133.697 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.435 local terms energy: -104.232784 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -199.380701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.380701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.380701 (E_RNA) where: Base-Base interactions energy: -104.933 where: short stacking energy: -59.977 Base-Backbone interact. energy: -0.906 local terms energy: -93.542401 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -127.654664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.654664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.654664 (E_RNA) where: Base-Base interactions energy: -44.849 where: short stacking energy: -44.368 Base-Backbone interact. energy: 1.669 local terms energy: -84.474668 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -2.310 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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -473.478916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.478916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.478916 (E_RNA) where: Base-Base interactions energy: -337.828 where: short stacking energy: -134.229 Base-Backbone interact. energy: 5.419 local terms energy: -141.069903 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -454.751443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.751443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.751443 (E_RNA) where: Base-Base interactions energy: -298.663 where: short stacking energy: -145.816 Base-Backbone interact. energy: -0.319 local terms energy: -155.769719 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -442.852226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.852226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.852226 (E_RNA) where: Base-Base interactions energy: -304.971 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.213 local terms energy: -137.667536 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -377.343157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.343157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.343157 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.144 local terms energy: -128.302172 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -369.352676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.352676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.352676 (E_RNA) where: Base-Base interactions energy: -241.334 where: short stacking energy: -106.639 Base-Backbone interact. energy: 1.761 local terms energy: -129.780108 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -337.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.994823 (E_RNA) where: Base-Base interactions energy: -213.925 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.456 local terms energy: -123.613634 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -282.152128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.152128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.152128 (E_RNA) where: Base-Base interactions energy: -176.663 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.238 local terms energy: -105.250703 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -20.218 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -240.649489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.649489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.649489 (E_RNA) where: Base-Base interactions energy: -140.239 where: short stacking energy: -73.077 Base-Backbone interact. energy: -0.360 local terms energy: -100.050952 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -8.149 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -204.491869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.491869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.491869 (E_RNA) where: Base-Base interactions energy: -109.250 where: short stacking energy: -55.018 Base-Backbone interact. energy: -1.503 local terms energy: -93.739553 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -14.839 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -141.263688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.263688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.263688 (E_RNA) where: Base-Base interactions energy: -74.494 where: short stacking energy: -37.917 Base-Backbone interact. energy: 0.275 local terms energy: -67.045197 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -10.097 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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -480.092516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.092516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.092516 (E_RNA) where: Base-Base interactions energy: -343.185 where: short stacking energy: -141.188 Base-Backbone interact. energy: 0.909 local terms energy: -137.816364 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -455.757823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.757823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.757823 (E_RNA) where: Base-Base interactions energy: -302.381 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.037 local terms energy: -153.339817 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -442.694653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.694653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.694653 (E_RNA) where: Base-Base interactions energy: -297.067 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.092 local terms energy: -145.534887 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -384.300972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.300972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.300972 (E_RNA) where: Base-Base interactions energy: -259.620 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.626 local terms energy: -124.054569 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -366.609501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.609501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.609501 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -114.120 Base-Backbone interact. energy: -1.344 local terms energy: -128.921899 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -25.439 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -338.658728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.658728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.658728 (E_RNA) where: Base-Base interactions energy: -217.129 where: short stacking energy: -106.616 Base-Backbone interact. energy: -1.058 local terms energy: -120.471754 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -271.299760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.299760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.299760 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.327 local terms energy: -103.317990 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -225.556756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.556756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.556756 (E_RNA) where: Base-Base interactions energy: -144.644 where: short stacking energy: -58.055 Base-Backbone interact. energy: -0.389 local terms energy: -80.524043 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -217.125077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.125077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.125077 (E_RNA) where: Base-Base interactions energy: -118.244 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.499 local terms energy: -98.381320 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -126.661071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.661071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.661071 (E_RNA) where: Base-Base interactions energy: -50.032 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.197 local terms energy: -76.432427 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -487.640170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.640170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.640170 (E_RNA) where: Base-Base interactions energy: -337.176 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.710 local terms energy: -149.753972 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -36.800 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -445.178225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.178225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.178225 (E_RNA) where: Base-Base interactions energy: -306.726 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.058 local terms energy: -138.393598 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -441.682442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.682442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.682442 (E_RNA) where: Base-Base interactions energy: -302.664 where: short stacking energy: -143.758 Base-Backbone interact. energy: -0.171 local terms energy: -138.846830 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -46.529 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -367.212643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.212643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.212643 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.280 local terms energy: -130.775103 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -26.534 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -365.162076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162076 (E_RNA) where: Base-Base interactions energy: -237.444 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.330 local terms energy: -127.388166 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -341.707219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.707219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.707219 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.321 local terms energy: -111.749899 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -316.300677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.300677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.300677 (E_RNA) where: Base-Base interactions energy: -190.682 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.866 local terms energy: -124.752828 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -30.574 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: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -247.780199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.780199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.780199 (E_RNA) where: Base-Base interactions energy: -142.009 where: short stacking energy: -75.623 Base-Backbone interact. energy: 1.845 local terms energy: -107.616944 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -201.409631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.409631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.409631 (E_RNA) where: Base-Base interactions energy: -120.411 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.510 local terms energy: -80.488046 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -123.101231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.101231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.101231 (E_RNA) where: Base-Base interactions energy: -37.429 where: short stacking energy: -35.084 Base-Backbone interact. energy: 0.046 local terms energy: -85.718482 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: 1.836 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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -482.372626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.372626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.372626 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -137.248 Base-Backbone interact. energy: 0.503 local terms energy: -147.398744 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -36.707 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -461.926812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.926812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.926812 (E_RNA) where: Base-Base interactions energy: -310.271 where: short stacking energy: -144.619 Base-Backbone interact. energy: -1.478 local terms energy: -150.177943 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -440.577426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.577426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.577426 (E_RNA) where: Base-Base interactions energy: -298.817 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.581 local terms energy: -141.180183 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -371.007047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.007047 (E_RNA) where: Base-Base interactions energy: -240.893 where: short stacking energy: -113.682 Base-Backbone interact. energy: -1.961 local terms energy: -128.153090 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -377.242334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.242334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.242334 (E_RNA) where: Base-Base interactions energy: -239.072 where: short stacking energy: -126.388 Base-Backbone interact. energy: 0.028 local terms energy: -138.197940 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -321.261392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.261392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.261392 (E_RNA) where: Base-Base interactions energy: -218.496 where: short stacking energy: -97.099 Base-Backbone interact. energy: -0.830 local terms energy: -101.935636 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -312.668180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.668180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.668180 (E_RNA) where: Base-Base interactions energy: -196.279 where: short stacking energy: -98.080 Base-Backbone interact. energy: -0.077 local terms energy: -116.312765 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -245.391790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.391790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.391790 (E_RNA) where: Base-Base interactions energy: -154.184 where: short stacking energy: -79.918 Base-Backbone interact. energy: -0.436 local terms energy: -90.771156 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -143.139127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.139127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.139127 (E_RNA) where: Base-Base interactions energy: -63.235 where: short stacking energy: -50.733 Base-Backbone interact. energy: -0.372 local terms energy: -79.531655 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -16.254 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -183.691744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.691744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.691744 (E_RNA) where: Base-Base interactions energy: -97.577 where: short stacking energy: -46.267 Base-Backbone interact. energy: -0.817 local terms energy: -85.297947 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -473.800990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.800990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.800990 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -130.846 Base-Backbone interact. energy: 0.634 local terms energy: -141.811618 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -457.184723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.184723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.184723 (E_RNA) where: Base-Base interactions energy: -311.490 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.011 local terms energy: -145.683609 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -448.323578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.323578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.323578 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.025 local terms energy: -146.949868 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -383.266665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.266665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.266665 (E_RNA) where: Base-Base interactions energy: -255.100 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.430 local terms energy: -127.736673 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -354.685709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685709 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.208 local terms energy: -119.889580 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -30.503 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -325.308444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.308444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.308444 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -91.876 Base-Backbone interact. energy: -1.982 local terms energy: -117.237599 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -23.678 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -296.250280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.250280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.250280 (E_RNA) where: Base-Base interactions energy: -193.070 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.169 local terms energy: -103.011743 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -144.097457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.097457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.097457 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -50.134 Base-Backbone interact. energy: 0.968 local terms energy: -82.754726 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -8.681 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -210.971860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.971860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.971860 (E_RNA) where: Base-Base interactions energy: -116.075 where: short stacking energy: -58.556 Base-Backbone interact. energy: -1.277 local terms energy: -93.619505 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -156.305040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.305040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.305040 (E_RNA) where: Base-Base interactions energy: -77.717 where: short stacking energy: -35.447 Base-Backbone interact. energy: 1.754 local terms energy: -80.342118 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: 2.256 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -478.207668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.207668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.207668 (E_RNA) where: Base-Base interactions energy: -337.354 where: short stacking energy: -138.325 Base-Backbone interact. energy: -0.586 local terms energy: -140.267348 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -36.124 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -445.391135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391135 (E_RNA) where: Base-Base interactions energy: -302.805 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.636 local terms energy: -141.949953 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -41.757 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -436.309885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.309885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.309885 (E_RNA) where: Base-Base interactions energy: -302.432 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.170 local terms energy: -133.707920 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -371.605795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.605795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605795 (E_RNA) where: Base-Base interactions energy: -233.254 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.442 local terms energy: -137.909543 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -341.196486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.196486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.196486 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.420 local terms energy: -125.812303 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -23.684 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -316.829320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.829320 (E_RNA) where: Base-Base interactions energy: -197.802 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.655 local terms energy: -118.371582 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -310.422697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.422697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.422697 (E_RNA) where: Base-Base interactions energy: -205.683 where: short stacking energy: -100.645 Base-Backbone interact. energy: 0.331 local terms energy: -105.070471 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -150.869729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.869729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.869729 (E_RNA) where: Base-Base interactions energy: -69.329 where: short stacking energy: -56.235 Base-Backbone interact. energy: -0.327 local terms energy: -81.213751 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -1.050 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -182.930913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.930913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.930913 (E_RNA) where: Base-Base interactions energy: -90.080 where: short stacking energy: -49.022 Base-Backbone interact. energy: -0.573 local terms energy: -92.278069 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -0.383 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -132.935396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.935396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.935396 (E_RNA) where: Base-Base interactions energy: -60.946 where: short stacking energy: -43.013 Base-Backbone interact. energy: 0.036 local terms energy: -72.024925 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -485.893468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893468 (E_RNA) where: Base-Base interactions energy: -338.341 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.015 local terms energy: -147.538142 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -454.051432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.051432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.051432 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -143.171 Base-Backbone interact. energy: 0.010 local terms energy: -150.931330 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -430.841581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.841581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.841581 (E_RNA) where: Base-Base interactions energy: -291.376 where: short stacking energy: -132.772 Base-Backbone interact. energy: -0.116 local terms energy: -139.349960 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.805 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -361.418598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.418598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.418598 (E_RNA) where: Base-Base interactions energy: -238.553 where: short stacking energy: -100.356 Base-Backbone interact. energy: 0.832 local terms energy: -123.697625 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -23.657 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: 61 Temperature: 1.100000 Total energy: -353.078413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.078413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.078413 (E_RNA) where: Base-Base interactions energy: -239.222 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.900 local terms energy: -112.956396 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -329.351390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.351390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.351390 (E_RNA) where: Base-Base interactions energy: -206.999 where: short stacking energy: -97.222 Base-Backbone interact. energy: 1.283 local terms energy: -123.635025 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -302.986030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.986030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.986030 (E_RNA) where: Base-Base interactions energy: -184.343 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.734 local terms energy: -117.909335 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -195.517679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.517679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.517679 (E_RNA) where: Base-Base interactions energy: -106.374 where: short stacking energy: -56.786 Base-Backbone interact. energy: -0.582 local terms energy: -88.561416 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -5.378 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -135.376647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.376647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.376647 (E_RNA) where: Base-Base interactions energy: -49.294 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.239 local terms energy: -85.843644 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -132.394813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.394813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.394813 (E_RNA) where: Base-Base interactions energy: -48.005 where: short stacking energy: -48.305 Base-Backbone interact. energy: -0.133 local terms energy: -84.256667 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -485.640833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.640833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.640833 (E_RNA) where: Base-Base interactions energy: -340.764 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.329 local terms energy: -144.547503 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -448.519244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.519244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.519244 (E_RNA) where: Base-Base interactions energy: -306.716 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.016 local terms energy: -141.787277 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -41.396 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -433.818065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.818065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.818065 (E_RNA) where: Base-Base interactions energy: -292.641 where: short stacking energy: -140.547 Base-Backbone interact. energy: 1.539 local terms energy: -142.716116 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -371.014253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.014253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014253 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.845 local terms energy: -120.790946 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -372.872868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.872868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.872868 (E_RNA) where: Base-Base interactions energy: -249.936 where: short stacking energy: -106.498 Base-Backbone interact. energy: 0.125 local terms energy: -123.062394 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -353.999729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.999729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.999729 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.018 local terms energy: -116.955350 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -24.783 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: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -287.069884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.069884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.069884 (E_RNA) where: Base-Base interactions energy: -176.210 where: short stacking energy: -84.367 Base-Backbone interact. energy: 1.109 local terms energy: -111.969032 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -20.027 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -201.446991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.446991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.446991 (E_RNA) where: Base-Base interactions energy: -118.952 where: short stacking energy: -42.635 Base-Backbone interact. energy: 0.981 local terms energy: -83.476242 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -157.692734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.692734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.692734 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -43.810 Base-Backbone interact. energy: 0.588 local terms energy: -86.621705 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -1.827 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -140.027009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.027009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.027009 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.264 local terms energy: -89.088191 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -474.035350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.035350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.035350 (E_RNA) where: Base-Base interactions energy: -329.214 where: short stacking energy: -132.735 Base-Backbone interact. energy: 2.784 local terms energy: -147.605806 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -37.624 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -457.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.275037 (E_RNA) where: Base-Base interactions energy: -296.821 where: short stacking energy: -141.603 Base-Backbone interact. energy: -0.211 local terms energy: -160.243352 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -439.835611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.835611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.835611 (E_RNA) where: Base-Base interactions energy: -297.518 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.021 local terms energy: -142.295814 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -19.399 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -409.352267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.352267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.352267 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -112.799 Base-Backbone interact. energy: -0.932 local terms energy: -134.758460 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -360.764251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.764251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.764251 (E_RNA) where: Base-Base interactions energy: -229.206 where: short stacking energy: -104.778 Base-Backbone interact. energy: 1.616 local terms energy: -133.174226 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.822 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -340.449279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.449279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.449279 (E_RNA) where: Base-Base interactions energy: -211.930 where: short stacking energy: -103.899 Base-Backbone interact. energy: 0.915 local terms energy: -129.434722 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -322.913359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.913359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.913359 (E_RNA) where: Base-Base interactions energy: -205.438 where: short stacking energy: -102.526 Base-Backbone interact. energy: -0.152 local terms energy: -117.323241 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -218.236469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.236469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.236469 (E_RNA) where: Base-Base interactions energy: -122.398 where: short stacking energy: -69.811 Base-Backbone interact. energy: -1.080 local terms energy: -94.757998 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -169.250561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.250561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.250561 (E_RNA) where: Base-Base interactions energy: -76.586 where: short stacking energy: -38.629 Base-Backbone interact. energy: 0.541 local terms energy: -93.205489 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -129.462432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.462432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.462432 (E_RNA) where: Base-Base interactions energy: -62.338 where: short stacking energy: -41.262 Base-Backbone interact. energy: -0.700 local terms energy: -66.423838 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: 1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -482.443217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.443217 (E_RNA) where: Base-Base interactions energy: -340.105 where: short stacking energy: -140.349 Base-Backbone interact. energy: 0.647 local terms energy: -142.985004 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -446.883907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.883907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.883907 (E_RNA) where: Base-Base interactions energy: -301.086 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.221 local terms energy: -145.576596 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -42.232 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: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -428.167589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.167589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.167589 (E_RNA) where: Base-Base interactions energy: -288.499 where: short stacking energy: -125.902 Base-Backbone interact. energy: -0.559 local terms energy: -139.110011 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -437.281801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.281801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.281801 (E_RNA) where: Base-Base interactions energy: -294.454 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.008 local terms energy: -142.818955 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -361.157745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.157745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.157745 (E_RNA) where: Base-Base interactions energy: -234.267 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.044 local terms energy: -126.846657 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -305.265861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.265861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.265861 (E_RNA) where: Base-Base interactions energy: -187.567 where: short stacking energy: -93.566 Base-Backbone interact. energy: 2.008 local terms energy: -119.706719 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -21.883 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: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -299.155902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.155902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.155902 (E_RNA) where: Base-Base interactions energy: -187.120 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.504 local terms energy: -111.531855 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -206.382422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.382422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.382422 (E_RNA) where: Base-Base interactions energy: -103.934 where: short stacking energy: -66.554 Base-Backbone interact. energy: -0.278 local terms energy: -102.170072 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -189.414891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.414891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.414891 (E_RNA) where: Base-Base interactions energy: -102.403 where: short stacking energy: -48.147 Base-Backbone interact. energy: -0.674 local terms energy: -86.337452 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -171.188252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.188252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.188252 (E_RNA) where: Base-Base interactions energy: -76.097 where: short stacking energy: -44.551 Base-Backbone interact. energy: -0.718 local terms energy: -94.373055 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -494.341686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.341686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.341686 (E_RNA) where: Base-Base interactions energy: -354.854 where: short stacking energy: -141.048 Base-Backbone interact. energy: 0.318 local terms energy: -139.806213 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -450.137859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.137859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137859 (E_RNA) where: Base-Base interactions energy: -312.319 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.028 local terms energy: -137.790766 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -426.985655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.985655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.985655 (E_RNA) where: Base-Base interactions energy: -296.397 where: short stacking energy: -134.139 Base-Backbone interact. energy: -0.991 local terms energy: -129.597892 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -428.556009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.556009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.556009 (E_RNA) where: Base-Base interactions energy: -282.767 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.631 local terms energy: -145.158498 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -348.558734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.558734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.558734 (E_RNA) where: Base-Base interactions energy: -236.954 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.132 local terms energy: -111.471865 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -8.797 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -299.859612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.859612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.859612 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.457 local terms energy: -110.942073 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -26.832 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -270.549065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.549065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.549065 (E_RNA) where: Base-Base interactions energy: -167.366 where: short stacking energy: -61.407 Base-Backbone interact. energy: -0.378 local terms energy: -102.805267 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -247.092302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.092302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.092302 (E_RNA) where: Base-Base interactions energy: -142.471 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.420 local terms energy: -104.200467 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -17.059 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -203.277087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.277087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.277087 (E_RNA) where: Base-Base interactions energy: -113.654 where: short stacking energy: -55.455 Base-Backbone interact. energy: -0.146 local terms energy: -89.476998 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -165.768009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.768009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.768009 (E_RNA) where: Base-Base interactions energy: -80.879 where: short stacking energy: -42.951 Base-Backbone interact. energy: -1.180 local terms energy: -83.709340 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -4.726 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -458.322718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.322718 (E_RNA) where: Base-Base interactions energy: -312.788 where: short stacking energy: -139.715 Base-Backbone interact. energy: 1.691 local terms energy: -147.225898 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -40.699 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -478.680992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.680992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.680992 (E_RNA) where: Base-Base interactions energy: -337.086 where: short stacking energy: -135.007 Base-Backbone interact. energy: 0.188 local terms energy: -141.783116 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -422.492821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.492821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.492821 (E_RNA) where: Base-Base interactions energy: -286.222 where: short stacking energy: -115.504 Base-Backbone interact. energy: -0.733 local terms energy: -135.537794 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -439.790903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.790903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.790903 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.003 local terms energy: -142.539786 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -44.185 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -344.248661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.248661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.248661 (E_RNA) where: Base-Base interactions energy: -224.357 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.598 local terms energy: -119.293795 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -286.504847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.504847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.504847 (E_RNA) where: Base-Base interactions energy: -183.053 where: short stacking energy: -90.100 Base-Backbone interact. energy: 0.995 local terms energy: -104.446930 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -282.668449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.668449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.668449 (E_RNA) where: Base-Base interactions energy: -176.357 where: short stacking energy: -83.407 Base-Backbone interact. energy: 0.602 local terms energy: -106.913484 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -18.868 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -215.082006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.082006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.082006 (E_RNA) where: Base-Base interactions energy: -110.518 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.740 local terms energy: -103.823389 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -8.811 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: 66 Temperature: 1.300000 Total energy: -155.595285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.595285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.595285 (E_RNA) where: Base-Base interactions energy: -75.830 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.079 local terms energy: -79.686102 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -185.591343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.591343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.591343 (E_RNA) where: Base-Base interactions energy: -100.090 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.418 local terms energy: -85.083621 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.793 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: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -462.022713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.022713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.022713 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.423 local terms energy: -159.749385 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -43.785 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -472.074163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.074163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.074163 (E_RNA) where: Base-Base interactions energy: -336.801 where: short stacking energy: -136.860 Base-Backbone interact. energy: 4.776 local terms energy: -140.049628 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -424.587027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.587027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.587027 (E_RNA) where: Base-Base interactions energy: -296.801 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.389 local terms energy: -127.397486 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -28.549 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -436.776495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.776495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.776495 (E_RNA) where: Base-Base interactions energy: -292.450 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.047 local terms energy: -144.279542 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -363.584075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.584075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.584075 (E_RNA) where: Base-Base interactions energy: -226.810 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.114 local terms energy: -136.660352 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -315.790623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.790623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.790623 (E_RNA) where: Base-Base interactions energy: -201.249 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.092 local terms energy: -114.448773 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -28.882 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -257.542698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.542698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.542698 (E_RNA) where: Base-Base interactions energy: -158.441 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.139 local terms energy: -98.962803 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -213.911969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911969 (E_RNA) where: Base-Base interactions energy: -121.910 where: short stacking energy: -62.636 Base-Backbone interact. energy: 1.435 local terms energy: -93.437144 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -6.660 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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -220.827575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.827575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.827575 (E_RNA) where: Base-Base interactions energy: -129.521 where: short stacking energy: -70.440 Base-Backbone interact. energy: -0.850 local terms energy: -90.457191 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -6.142 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -193.749217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.749217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.749217 (E_RNA) where: Base-Base interactions energy: -104.678 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.191 local terms energy: -88.880168 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -5.579 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: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -482.215699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.215699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.215699 (E_RNA) where: Base-Base interactions energy: -338.075 where: short stacking energy: -144.453 Base-Backbone interact. energy: 0.962 local terms energy: -145.101814 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -447.966560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.966560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.966560 (E_RNA) where: Base-Base interactions energy: -300.604 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.002 local terms energy: -147.360055 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -43.396 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -424.277511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.277511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.277511 (E_RNA) where: Base-Base interactions energy: -291.302 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.614 local terms energy: -132.360959 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -432.037645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.037645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.037645 (E_RNA) where: Base-Base interactions energy: -296.378 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.152 local terms energy: -135.507923 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -373.505001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.505001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505001 (E_RNA) where: Base-Base interactions energy: -230.926 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.192 local terms energy: -142.386749 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -311.905979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.905979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.905979 (E_RNA) where: Base-Base interactions energy: -188.542 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.626 local terms energy: -122.737620 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -276.732726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.732726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.732726 (E_RNA) where: Base-Base interactions energy: -170.509 where: short stacking energy: -90.275 Base-Backbone interact. energy: 3.105 local terms energy: -109.328999 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -21.050 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -264.809302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.809302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.809302 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.276 local terms energy: -97.652872 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -217.714674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.714674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.714674 (E_RNA) where: Base-Base interactions energy: -129.367 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.019 local terms energy: -88.328739 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -192.796665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.796665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.796665 (E_RNA) where: Base-Base interactions energy: -99.404 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.407 local terms energy: -92.984758 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -485.225033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.225033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.225033 (E_RNA) where: Base-Base interactions energy: -345.528 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.554 local terms energy: -139.143293 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.456 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: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -459.234587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.234587 (E_RNA) where: Base-Base interactions energy: -310.990 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.044 local terms energy: -148.199999 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -435.661951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.661951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.661951 (E_RNA) where: Base-Base interactions energy: -306.182 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.527 local terms energy: -128.953761 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -430.860357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.860357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.860357 (E_RNA) where: Base-Base interactions energy: -298.875 where: short stacking energy: -136.911 Base-Backbone interact. energy: -0.080 local terms energy: -131.904537 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -38.353 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -359.343360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.343360 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.168 local terms energy: -128.837655 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -32.839 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: 69 Temperature: 1.150000 Total energy: -312.742885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.742885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.742885 (E_RNA) where: Base-Base interactions energy: -196.703 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.232 local terms energy: -115.807699 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -285.718700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.718700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.718700 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.320 local terms energy: -120.889393 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -258.216361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.216361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.216361 (E_RNA) where: Base-Base interactions energy: -135.326 where: short stacking energy: -67.768 Base-Backbone interact. energy: -0.204 local terms energy: -122.687019 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -313.549730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.549730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.549730 (E_RNA) where: Base-Base interactions energy: -206.386 where: short stacking energy: -85.090 Base-Backbone interact. energy: -1.080 local terms energy: -106.082888 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -21.557 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -178.730541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.730541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.730541 (E_RNA) where: Base-Base interactions energy: -98.600 where: short stacking energy: -58.576 Base-Backbone interact. energy: -0.558 local terms energy: -79.572160 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -8.266 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -491.576348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.576348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.576348 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.772 local terms energy: -149.000063 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -454.828248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.828248 (E_RNA) where: Base-Base interactions energy: -305.481 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.006 local terms energy: -149.341638 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -432.225228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.225228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.225228 (E_RNA) where: Base-Base interactions energy: -294.736 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.183 local terms energy: -137.306614 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.108 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: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -412.113525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.113525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.113525 (E_RNA) where: Base-Base interactions energy: -297.771 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.442 local terms energy: -113.900799 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -402.484013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.484013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.484013 (E_RNA) where: Base-Base interactions energy: -252.662 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.158 local terms energy: -149.664422 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -304.046272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.046272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.046272 (E_RNA) where: Base-Base interactions energy: -178.848 where: short stacking energy: -103.479 Base-Backbone interact. energy: -0.111 local terms energy: -125.087883 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -297.184804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.184804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.184804 (E_RNA) where: Base-Base interactions energy: -185.357 where: short stacking energy: -95.287 Base-Backbone interact. energy: -1.190 local terms energy: -110.638381 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -234.905716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.905716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.905716 (E_RNA) where: Base-Base interactions energy: -143.136 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.298 local terms energy: -91.472407 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -7.523 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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -318.928727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.928727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.928727 (E_RNA) where: Base-Base interactions energy: -213.656 where: short stacking energy: -78.158 Base-Backbone interact. energy: -1.079 local terms energy: -104.193573 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -19.767 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -141.828555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.828555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.828555 (E_RNA) where: Base-Base interactions energy: -51.272 where: short stacking energy: -51.272 Base-Backbone interact. energy: -0.159 local terms energy: -90.396966 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -489.446352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.446352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.446352 (E_RNA) where: Base-Base interactions energy: -346.015 where: short stacking energy: -137.662 Base-Backbone interact. energy: 2.350 local terms energy: -145.781522 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.177 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: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -458.206866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.206866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.206866 (E_RNA) where: Base-Base interactions energy: -306.490 where: short stacking energy: -150.946 Base-Backbone interact. energy: 0.059 local terms energy: -151.775883 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -45.590 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -445.325324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325324 (E_RNA) where: Base-Base interactions energy: -308.204 where: short stacking energy: -133.899 Base-Backbone interact. energy: -0.044 local terms energy: -137.077899 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -424.095452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.095452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.095452 (E_RNA) where: Base-Base interactions energy: -312.711 where: short stacking energy: -117.697 Base-Backbone interact. energy: -0.665 local terms energy: -110.719580 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -368.735756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.735756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.735756 (E_RNA) where: Base-Base interactions energy: -249.595 where: short stacking energy: -110.272 Base-Backbone interact. energy: -1.161 local terms energy: -117.979640 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -29.366 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -311.039379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.039379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.039379 (E_RNA) where: Base-Base interactions energy: -196.432 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.095 local terms energy: -114.512191 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -22.970 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: 71 Temperature: 1.200000 Total energy: -268.100879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.100879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100879 (E_RNA) where: Base-Base interactions energy: -165.083 where: short stacking energy: -78.824 Base-Backbone interact. energy: -1.289 local terms energy: -101.728852 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -16.264 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -275.512214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.512214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.512214 (E_RNA) where: Base-Base interactions energy: -172.769 where: short stacking energy: -81.072 Base-Backbone interact. energy: -1.142 local terms energy: -101.600791 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -18.965 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -224.567981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.567981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.567981 (E_RNA) where: Base-Base interactions energy: -129.314 where: short stacking energy: -67.378 Base-Backbone interact. energy: 0.428 local terms energy: -95.682412 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -135.288443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.288443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.288443 (E_RNA) where: Base-Base interactions energy: -40.789 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.029 local terms energy: -94.470902 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -6.210 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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -459.075893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.075893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.075893 (E_RNA) where: Base-Base interactions energy: -301.724 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.045 local terms energy: -157.307325 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -44.270 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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -485.757253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.757253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.757253 (E_RNA) where: Base-Base interactions energy: -348.485 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.713 local terms energy: -136.560101 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.422 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -438.485404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.485404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.485404 (E_RNA) where: Base-Base interactions energy: -285.021 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.641 local terms energy: -152.823655 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -41.267 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: 72 Temperature: 1.050000 Total energy: -451.601598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.601598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.601598 (E_RNA) where: Base-Base interactions energy: -318.923 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.321 local terms energy: -132.357694 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -29.560 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -322.232875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.232875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.232875 (E_RNA) where: Base-Base interactions energy: -206.721 where: short stacking energy: -98.769 Base-Backbone interact. energy: 0.399 local terms energy: -115.910838 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.243 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: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -366.020457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.020457 (E_RNA) where: Base-Base interactions energy: -227.339 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.830 local terms energy: -137.851005 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -278.554335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.554335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.554335 (E_RNA) where: Base-Base interactions energy: -171.422 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.958 local terms energy: -106.174593 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -17.950 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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -255.434639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.434639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.434639 (E_RNA) where: Base-Base interactions energy: -159.124 where: short stacking energy: -79.522 Base-Backbone interact. energy: 0.020 local terms energy: -96.331151 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -136.788979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.788979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.788979 (E_RNA) where: Base-Base interactions energy: -51.062 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.388 local terms energy: -85.339652 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -1.986 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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -220.861777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.861777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.861777 (E_RNA) where: Base-Base interactions energy: -122.261 where: short stacking energy: -63.710 Base-Backbone interact. energy: 1.907 local terms energy: -100.508313 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -457.092397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.092397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.092397 (E_RNA) where: Base-Base interactions energy: -310.514 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.058 local terms energy: -146.520335 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -478.189645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.189645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.189645 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.266 local terms energy: -140.854279 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -37.694 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: 73 Temperature: 1.000000 Total energy: -443.008062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.008062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.008062 (E_RNA) where: Base-Base interactions energy: -295.406 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.002 local terms energy: -147.599858 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -423.240244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.240244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.240244 (E_RNA) where: Base-Base interactions energy: -310.067 where: short stacking energy: -124.065 Base-Backbone interact. energy: -1.587 local terms energy: -111.586665 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -28.193 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -356.910404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.910404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.910404 (E_RNA) where: Base-Base interactions energy: -216.977 where: short stacking energy: -108.982 Base-Backbone interact. energy: -1.248 local terms energy: -138.685369 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -31.501 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -346.507610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.507610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.507610 (E_RNA) where: Base-Base interactions energy: -231.231 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.052 local terms energy: -115.225071 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -30.511 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: 73 Temperature: 1.200000 Total energy: -249.066108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.066108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.066108 (E_RNA) where: Base-Base interactions energy: -146.968 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.317 local terms energy: -101.781012 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -274.356827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.356827 (E_RNA) where: Base-Base interactions energy: -179.806 where: short stacking energy: -89.738 Base-Backbone interact. energy: 3.787 local terms energy: -98.336950 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -15.637 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -153.467199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.467199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.467199 (E_RNA) where: Base-Base interactions energy: -64.614 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.121 local terms energy: -88.731795 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -3.851 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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -243.828062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.828062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.828062 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.143 local terms energy: -92.940989 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -15.725 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -479.919756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.919756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.919756 (E_RNA) where: Base-Base interactions energy: -339.689 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.698 local terms energy: -139.532076 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -454.798525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.798525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.798525 (E_RNA) where: Base-Base interactions energy: -304.281 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.003 local terms energy: -150.515077 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -428.057412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.057412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.057412 (E_RNA) where: Base-Base interactions energy: -296.922 where: short stacking energy: -112.538 Base-Backbone interact. energy: -0.519 local terms energy: -130.616221 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -20.165 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: 74 Temperature: 1.050000 Total energy: -426.195538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.195538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.195538 (E_RNA) where: Base-Base interactions energy: -285.605 where: short stacking energy: -127.737 Base-Backbone interact. energy: -1.230 local terms energy: -139.360488 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -369.106886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.106886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.106886 (E_RNA) where: Base-Base interactions energy: -246.846 where: short stacking energy: -114.671 Base-Backbone interact. energy: -0.353 local terms energy: -121.907767 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -345.032820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.032820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.032820 (E_RNA) where: Base-Base interactions energy: -229.768 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.315 local terms energy: -114.950164 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -309.151756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.151756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.151756 (E_RNA) where: Base-Base interactions energy: -192.544 where: short stacking energy: -86.012 Base-Backbone interact. energy: 0.597 local terms energy: -117.203837 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.642 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -204.606128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.606128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.606128 (E_RNA) where: Base-Base interactions energy: -111.838 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.384 local terms energy: -92.383701 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -4.430 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -224.949904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.949904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.949904 (E_RNA) where: Base-Base interactions energy: -133.216 where: short stacking energy: -74.278 Base-Backbone interact. energy: -0.464 local terms energy: -91.270527 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -134.227609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.227609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.227609 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -47.418 Base-Backbone interact. energy: -0.466 local terms energy: -79.590102 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -471.121356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.121356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.121356 (E_RNA) where: Base-Base interactions energy: -330.156 where: short stacking energy: -131.555 Base-Backbone interact. energy: -0.636 local terms energy: -140.329180 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -461.000090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.000090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.000090 (E_RNA) where: Base-Base interactions energy: -315.426 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.010 local terms energy: -145.564188 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -440.051500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.051500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.051500 (E_RNA) where: Base-Base interactions energy: -323.443 where: short stacking energy: -119.804 Base-Backbone interact. energy: 0.232 local terms energy: -116.840603 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -15.688 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -425.857035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.857035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.857035 (E_RNA) where: Base-Base interactions energy: -290.387 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.012 local terms energy: -135.458263 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -37.468 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: 75 Temperature: 1.100000 Total energy: -346.260024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.260024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260024 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.283 local terms energy: -124.771470 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -346.100951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.100951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100951 (E_RNA) where: Base-Base interactions energy: -222.930 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.741 local terms energy: -122.429797 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -306.832243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.832243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.832243 (E_RNA) where: Base-Base interactions energy: -193.953 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.964 local terms energy: -111.915466 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -240.294440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.294440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.294440 (E_RNA) where: Base-Base interactions energy: -140.542 where: short stacking energy: -67.890 Base-Backbone interact. energy: -0.655 local terms energy: -99.096777 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -5.236 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -225.914739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.914739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.914739 (E_RNA) where: Base-Base interactions energy: -125.079 where: short stacking energy: -64.158 Base-Backbone interact. energy: 0.211 local terms energy: -101.046520 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -128.281130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.281130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.281130 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -48.139 Base-Backbone interact. energy: -0.140 local terms energy: -76.379115 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -0.320 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: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -472.716494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.716494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.716494 (E_RNA) where: Base-Base interactions energy: -332.093 where: short stacking energy: -135.005 Base-Backbone interact. energy: -0.548 local terms energy: -140.075654 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -23.777 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -455.520764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.520764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.520764 (E_RNA) where: Base-Base interactions energy: -308.769 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.011 local terms energy: -146.740265 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -428.399618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.399618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.399618 (E_RNA) where: Base-Base interactions energy: -305.974 where: short stacking energy: -120.331 Base-Backbone interact. energy: 0.542 local terms energy: -122.967797 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -416.867266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.867266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867266 (E_RNA) where: Base-Base interactions energy: -282.215 where: short stacking energy: -136.906 Base-Backbone interact. energy: 1.685 local terms energy: -136.337864 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.774 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -357.627416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.627416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.627416 (E_RNA) where: Base-Base interactions energy: -232.555 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.722 local terms energy: -124.350872 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -336.820882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.820882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.820882 (E_RNA) where: Base-Base interactions energy: -213.616 where: short stacking energy: -106.399 Base-Backbone interact. energy: -0.458 local terms energy: -122.747348 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -27.064 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -264.161325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.161325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.161325 (E_RNA) where: Base-Base interactions energy: -168.089 where: short stacking energy: -88.381 Base-Backbone interact. energy: -0.897 local terms energy: -95.175381 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -264.333760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.333760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.333760 (E_RNA) where: Base-Base interactions energy: -161.546 where: short stacking energy: -85.051 Base-Backbone interact. energy: 0.727 local terms energy: -103.515478 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -232.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.447195 (E_RNA) where: Base-Base interactions energy: -125.162 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.193 local terms energy: -107.091814 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -13.316 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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -124.066061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.066061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.066061 (E_RNA) where: Base-Base interactions energy: -41.269 where: short stacking energy: -29.312 Base-Backbone interact. energy: 4.803 local terms energy: -87.599692 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.784 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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -481.604722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.604722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604722 (E_RNA) where: Base-Base interactions energy: -339.355 where: short stacking energy: -130.609 Base-Backbone interact. energy: -1.576 local terms energy: -140.672905 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -446.739527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.739527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.739527 (E_RNA) where: Base-Base interactions energy: -304.232 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.051 local terms energy: -142.456530 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -425.519462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.519462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.519462 (E_RNA) where: Base-Base interactions energy: -299.563 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.600 local terms energy: -125.356876 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -415.858293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.858293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.858293 (E_RNA) where: Base-Base interactions energy: -278.199 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.149 local terms energy: -137.510895 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -356.676449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.676449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.676449 (E_RNA) where: Base-Base interactions energy: -224.999 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.304 local terms energy: -131.373279 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -267.983742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.983742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.983742 (E_RNA) where: Base-Base interactions energy: -163.137 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.182 local terms energy: -104.664518 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -293.185093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.185093 (E_RNA) where: Base-Base interactions energy: -185.403 where: short stacking energy: -84.299 Base-Backbone interact. energy: -1.751 local terms energy: -106.031778 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -11.788 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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -263.120960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.120960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.120960 (E_RNA) where: Base-Base interactions energy: -150.865 where: short stacking energy: -80.313 Base-Backbone interact. energy: 0.705 local terms energy: -112.960012 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -220.304795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.304795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.304795 (E_RNA) where: Base-Base interactions energy: -126.779 where: short stacking energy: -58.597 Base-Backbone interact. energy: -0.455 local terms energy: -93.070637 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -142.627121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.627121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.627121 (E_RNA) where: Base-Base interactions energy: -57.950 where: short stacking energy: -55.338 Base-Backbone interact. energy: 0.748 local terms energy: -85.425036 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -488.966112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.966112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.966112 (E_RNA) where: Base-Base interactions energy: -343.139 where: short stacking energy: -144.380 Base-Backbone interact. energy: -1.184 local terms energy: -144.643029 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -40.316 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -440.521550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.521550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.521550 (E_RNA) where: Base-Base interactions energy: -290.151 where: short stacking energy: -125.116 Base-Backbone interact. energy: -0.101 local terms energy: -150.269903 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -427.064007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.064007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.064007 (E_RNA) where: Base-Base interactions energy: -302.538 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.553 local terms energy: -123.972964 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -434.420125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.420125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.420125 (E_RNA) where: Base-Base interactions energy: -289.320 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.317 local terms energy: -144.783330 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -367.155354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.155354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.155354 (E_RNA) where: Base-Base interactions energy: -242.749 where: short stacking energy: -119.845 Base-Backbone interact. energy: -0.321 local terms energy: -124.085409 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -256.883668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.883668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.883668 (E_RNA) where: Base-Base interactions energy: -151.357 where: short stacking energy: -87.807 Base-Backbone interact. energy: 2.382 local terms energy: -107.908670 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -270.341229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.341229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.341229 (E_RNA) where: Base-Base interactions energy: -162.414 where: short stacking energy: -75.630 Base-Backbone interact. energy: -0.902 local terms energy: -107.024811 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -266.559034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.559034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.559034 (E_RNA) where: Base-Base interactions energy: -171.290 where: short stacking energy: -74.449 Base-Backbone interact. energy: -0.689 local terms energy: -94.579486 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -135.564229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.564229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.564229 (E_RNA) where: Base-Base interactions energy: -58.532 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.467 local terms energy: -76.564777 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.811 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -217.291133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.291133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.291133 (E_RNA) where: Base-Base interactions energy: -131.188 where: short stacking energy: -66.670 Base-Backbone interact. energy: -1.296 local terms energy: -84.806941 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -476.795590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.795590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.795590 (E_RNA) where: Base-Base interactions energy: -336.741 where: short stacking energy: -136.415 Base-Backbone interact. energy: 0.549 local terms energy: -140.603385 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -450.105899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.105899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.105899 (E_RNA) where: Base-Base interactions energy: -304.912 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.021 local terms energy: -145.172531 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -425.668486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.668486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.668486 (E_RNA) where: Base-Base interactions energy: -306.933 where: short stacking energy: -107.987 Base-Backbone interact. energy: -0.304 local terms energy: -118.432144 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -14.768 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -422.634316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.634316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.634316 (E_RNA) where: Base-Base interactions energy: -298.528 where: short stacking energy: -134.509 Base-Backbone interact. energy: -0.156 local terms energy: -123.949998 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -38.316 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -355.861241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.861241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.861241 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.176 local terms energy: -119.284086 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -275.978139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.978139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.978139 (E_RNA) where: Base-Base interactions energy: -180.668 where: short stacking energy: -83.129 Base-Backbone interact. energy: -1.280 local terms energy: -94.030755 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -6.469 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: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -298.498532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.498532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.498532 (E_RNA) where: Base-Base interactions energy: -177.426 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.154 local terms energy: -120.918592 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -24.983 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -213.214851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.214851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.214851 (E_RNA) where: Base-Base interactions energy: -118.573 where: short stacking energy: -64.092 Base-Backbone interact. energy: -0.334 local terms energy: -94.307785 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -142.031855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.031855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.031855 (E_RNA) where: Base-Base interactions energy: -68.986 where: short stacking energy: -44.848 Base-Backbone interact. energy: 0.399 local terms energy: -73.444726 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: 1.161 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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -216.651659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.651659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.651659 (E_RNA) where: Base-Base interactions energy: -132.275 where: short stacking energy: -69.721 Base-Backbone interact. energy: -1.002 local terms energy: -83.374213 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -0.771 tors. eta vs tors. theta energy: -9.371 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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -475.906704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.906704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.906704 (E_RNA) where: Base-Base interactions energy: -335.146 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.301 local terms energy: -140.459796 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -452.951099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.951099 (E_RNA) where: Base-Base interactions energy: -308.959 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.009 local terms energy: -143.983446 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -432.771715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.771715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.771715 (E_RNA) where: Base-Base interactions energy: -292.543 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.080 local terms energy: -140.148301 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.690 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -414.031738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.031738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.031738 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -98.405 Base-Backbone interact. energy: -1.005 local terms energy: -117.339474 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -21.652 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -359.757214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.757214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.757214 (E_RNA) where: Base-Base interactions energy: -242.989 where: short stacking energy: -112.031 Base-Backbone interact. energy: 4.082 local terms energy: -120.850013 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -29.488 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: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -278.180362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.180362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.180362 (E_RNA) where: Base-Base interactions energy: -174.789 where: short stacking energy: -82.911 Base-Backbone interact. energy: -1.073 local terms energy: -102.318779 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -263.972135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.972135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.972135 (E_RNA) where: Base-Base interactions energy: -160.218 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.499 local terms energy: -103.254681 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -228.074868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.074868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.074868 (E_RNA) where: Base-Base interactions energy: -137.592 where: short stacking energy: -62.873 Base-Backbone interact. energy: 0.582 local terms energy: -91.064235 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -192.901096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.901096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.901096 (E_RNA) where: Base-Base interactions energy: -105.133 where: short stacking energy: -66.903 Base-Backbone interact. energy: 0.329 local terms energy: -88.097222 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -4.340 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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -160.962899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.962899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.962899 (E_RNA) where: Base-Base interactions energy: -82.749 where: short stacking energy: -44.644 Base-Backbone interact. energy: -1.050 local terms energy: -77.164308 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: 4.859 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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -478.608793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.608793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608793 (E_RNA) where: Base-Base interactions energy: -333.735 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.724 local terms energy: -144.149618 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -453.764980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.764980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.764980 (E_RNA) where: Base-Base interactions energy: -302.662 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.241 local terms energy: -150.862135 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -440.220577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.220577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.220577 (E_RNA) where: Base-Base interactions energy: -307.948 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.089 local terms energy: -132.182829 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -43.112 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -408.754662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.754662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.754662 (E_RNA) where: Base-Base interactions energy: -292.249 where: short stacking energy: -110.866 Base-Backbone interact. energy: -1.611 local terms energy: -114.895184 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -20.689 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -358.337697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.337697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.337697 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.280 local terms energy: -127.332129 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -277.518269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.518269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.518269 (E_RNA) where: Base-Base interactions energy: -166.105 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.322 local terms energy: -111.090588 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -271.762991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.762991 (E_RNA) where: Base-Base interactions energy: -153.054 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.051 local terms energy: -118.657137 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -22.793 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -218.382300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.382300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.382300 (E_RNA) where: Base-Base interactions energy: -124.163 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.163 local terms energy: -94.056329 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -15.585 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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -215.206477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.206477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.206477 (E_RNA) where: Base-Base interactions energy: -129.997 where: short stacking energy: -74.069 Base-Backbone interact. energy: -0.453 local terms energy: -84.756423 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -0.260 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -139.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.386025 (E_RNA) where: Base-Base interactions energy: -73.790 where: short stacking energy: -40.689 Base-Backbone interact. energy: 2.069 local terms energy: -67.665159 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: 5.710 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: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -474.393523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.393523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.393523 (E_RNA) where: Base-Base interactions energy: -342.232 where: short stacking energy: -151.719 Base-Backbone interact. energy: 0.790 local terms energy: -132.951325 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -455.656927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.656927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.656927 (E_RNA) where: Base-Base interactions energy: -304.723 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.029 local terms energy: -150.904381 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -440.793497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.793497 (E_RNA) where: Base-Base interactions energy: -295.963 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.105 local terms energy: -144.725229 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -404.021825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.021825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.021825 (E_RNA) where: Base-Base interactions energy: -278.394 where: short stacking energy: -110.761 Base-Backbone interact. energy: -2.071 local terms energy: -123.557490 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -377.807172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.807172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.807172 (E_RNA) where: Base-Base interactions energy: -251.058 where: short stacking energy: -111.674 Base-Backbone interact. energy: -0.474 local terms energy: -126.275224 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -264.590614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.590614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.590614 (E_RNA) where: Base-Base interactions energy: -157.166 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.185 local terms energy: -107.239606 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -23.096 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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -186.862704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.862704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.862704 (E_RNA) where: Base-Base interactions energy: -108.635 where: short stacking energy: -58.443 Base-Backbone interact. energy: -0.935 local terms energy: -77.292722 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: 1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -282.245288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.245288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.245288 (E_RNA) where: Base-Base interactions energy: -177.534 where: short stacking energy: -87.863 Base-Backbone interact. energy: 0.149 local terms energy: -104.860106 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -220.677404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.677404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.677404 (E_RNA) where: Base-Base interactions energy: -144.537 where: short stacking energy: -55.978 Base-Backbone interact. energy: -0.645 local terms energy: -75.495744 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -3.603 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: 82 Temperature: 1.350000 Total energy: -130.161044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.161044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.161044 (E_RNA) where: Base-Base interactions energy: -54.696 where: short stacking energy: -38.945 Base-Backbone interact. energy: -0.327 local terms energy: -75.137928 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: 0.379 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -474.517206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.517206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517206 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -140.132 Base-Backbone interact. energy: 0.360 local terms energy: -144.920105 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -36.880 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: 83 Temperature: 0.950000 Total energy: -454.449314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.449314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.449314 (E_RNA) where: Base-Base interactions energy: -301.341 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.302 local terms energy: -152.806972 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -43.431 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -443.400018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.400018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.400018 (E_RNA) where: Base-Base interactions energy: -293.194 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.011 local terms energy: -150.195086 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -426.256100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.256100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.256100 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -107.024 Base-Backbone interact. energy: 0.571 local terms energy: -122.962178 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -29.238 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: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -371.639559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.639559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.639559 (E_RNA) where: Base-Base interactions energy: -243.150 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.152 local terms energy: -128.337506 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -248.797639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.797639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.797639 (E_RNA) where: Base-Base interactions energy: -139.692 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.076 local terms energy: -109.030054 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -229.541412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.541412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.541412 (E_RNA) where: Base-Base interactions energy: -127.233 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.783 local terms energy: -101.525781 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -19.721 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -250.066570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.066570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.066570 (E_RNA) where: Base-Base interactions energy: -150.395 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.609 local terms energy: -99.062088 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -16.609 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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -213.352861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.352861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.352861 (E_RNA) where: Base-Base interactions energy: -125.779 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.243 local terms energy: -87.331424 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -139.935303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.935303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.935303 (E_RNA) where: Base-Base interactions energy: -57.870 where: short stacking energy: -39.024 Base-Backbone interact. energy: -1.008 local terms energy: -81.056567 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -451.453741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.453741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.453741 (E_RNA) where: Base-Base interactions energy: -299.527 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.099 local terms energy: -151.827674 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -40.751 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: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -468.443798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.443798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.443798 (E_RNA) where: Base-Base interactions energy: -328.821 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.132 local terms energy: -139.491078 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -32.783 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -450.050711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.050711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.050711 (E_RNA) where: Base-Base interactions energy: -304.055 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.077 local terms energy: -145.917977 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -46.065 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: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -426.745359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.745359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.745359 (E_RNA) where: Base-Base interactions energy: -308.025 where: short stacking energy: -116.333 Base-Backbone interact. energy: 2.847 local terms energy: -121.567529 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -23.757 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -360.403044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.403044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.403044 (E_RNA) where: Base-Base interactions energy: -243.328 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.582 local terms energy: -116.492859 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -236.903906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.903906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.903906 (E_RNA) where: Base-Base interactions energy: -138.448 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.030 local terms energy: -98.425352 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -14.568 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -291.746163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.746163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.746163 (E_RNA) where: Base-Base interactions energy: -183.440 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.155 local terms energy: -108.150736 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -21.145 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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -230.811874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.811874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.811874 (E_RNA) where: Base-Base interactions energy: -137.638 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.439 local terms energy: -92.734971 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -259.661294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.661294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.661294 (E_RNA) where: Base-Base interactions energy: -162.383 where: short stacking energy: -83.223 Base-Backbone interact. energy: -0.559 local terms energy: -96.720009 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -13.439 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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -139.746804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.746804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.746804 (E_RNA) where: Base-Base interactions energy: -53.971 where: short stacking energy: -46.002 Base-Backbone interact. energy: -0.574 local terms energy: -85.201545 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -2.517 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -459.279376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.279376 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -141.104 Base-Backbone interact. energy: 0.307 local terms energy: -150.434808 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -44.282 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -471.970705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.970705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.970705 (E_RNA) where: Base-Base interactions energy: -339.400 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.523 local terms energy: -132.047454 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -439.410329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.410329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.410329 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -143.576 Base-Backbone interact. energy: -0.272 local terms energy: -130.666627 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -371.836517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.836517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.836517 (E_RNA) where: Base-Base interactions energy: -234.273 where: short stacking energy: -121.357 Base-Backbone interact. energy: -0.524 local terms energy: -137.039248 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -403.388190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.388190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.388190 (E_RNA) where: Base-Base interactions energy: -283.049 where: short stacking energy: -97.454 Base-Backbone interact. energy: 0.434 local terms energy: -120.772974 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -306.087639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.087639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.087639 (E_RNA) where: Base-Base interactions energy: -200.508 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.104 local terms energy: -105.475776 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -21.729 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: 85 Temperature: 1.200000 Total energy: -239.947050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.947050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.947050 (E_RNA) where: Base-Base interactions energy: -147.084 where: short stacking energy: -80.022 Base-Backbone interact. energy: 2.436 local terms energy: -95.298975 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -301.532109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.532109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.532109 (E_RNA) where: Base-Base interactions energy: -189.270 where: short stacking energy: -85.032 Base-Backbone interact. energy: -0.381 local terms energy: -111.880679 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -217.913371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.913371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.913371 (E_RNA) where: Base-Base interactions energy: -125.809 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.738 local terms energy: -91.366175 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -132.486546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.486546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.486546 (E_RNA) where: Base-Base interactions energy: -44.300 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.513 local terms energy: -87.673390 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -480.530394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.530394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530394 (E_RNA) where: Base-Base interactions energy: -339.473 where: short stacking energy: -142.300 Base-Backbone interact. energy: 2.383 local terms energy: -143.439966 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -458.563669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.563669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.563669 (E_RNA) where: Base-Base interactions energy: -299.371 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.007 local terms energy: -159.186332 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -431.407876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.407876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.407876 (E_RNA) where: Base-Base interactions energy: -298.941 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.892 local terms energy: -131.574479 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -23.478 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -366.130679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.130679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.130679 (E_RNA) where: Base-Base interactions energy: -240.718 where: short stacking energy: -124.504 Base-Backbone interact. energy: -0.068 local terms energy: -125.345265 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -388.333457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.333457 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -98.554 Base-Backbone interact. energy: -0.892 local terms energy: -111.164961 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -19.068 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -298.773566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.773566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.773566 (E_RNA) where: Base-Base interactions energy: -190.904 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.170 local terms energy: -107.699930 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -262.740607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.740607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.740607 (E_RNA) where: Base-Base interactions energy: -167.730 where: short stacking energy: -77.904 Base-Backbone interact. energy: -0.208 local terms energy: -94.802884 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -18.570 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: 86 Temperature: 1.250000 Total energy: -219.218671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.218671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.218671 (E_RNA) where: Base-Base interactions energy: -115.849 where: short stacking energy: -63.133 Base-Backbone interact. energy: -0.105 local terms energy: -103.264801 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -227.948641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.948641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.948641 (E_RNA) where: Base-Base interactions energy: -122.807 where: short stacking energy: -68.047 Base-Backbone interact. energy: -0.313 local terms energy: -104.828732 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -125.175277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.175277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.175277 (E_RNA) where: Base-Base interactions energy: -48.016 where: short stacking energy: -38.622 Base-Backbone interact. energy: 0.516 local terms energy: -77.675674 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: 2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -479.389026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.389026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.389026 (E_RNA) where: Base-Base interactions energy: -341.145 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.502 local terms energy: -137.742564 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -464.822699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.822699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.822699 (E_RNA) where: Base-Base interactions energy: -319.349 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.014 local terms energy: -145.460116 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -439.673035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.673035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.673035 (E_RNA) where: Base-Base interactions energy: -292.884 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.129 local terms energy: -146.660043 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -40.319 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -414.585980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.585980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.585980 (E_RNA) where: Base-Base interactions energy: -287.072 where: short stacking energy: -116.604 Base-Backbone interact. energy: 0.022 local terms energy: -127.535672 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -363.585443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.585443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.585443 (E_RNA) where: Base-Base interactions energy: -226.920 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.131 local terms energy: -136.534744 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.783 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -310.357944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.357944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.357944 (E_RNA) where: Base-Base interactions energy: -197.889 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.585 local terms energy: -111.884341 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -14.081 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -303.358059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.358059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.358059 (E_RNA) where: Base-Base interactions energy: -182.917 where: short stacking energy: -98.784 Base-Backbone interact. energy: -0.058 local terms energy: -120.383117 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -239.002255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.002255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.002255 (E_RNA) where: Base-Base interactions energy: -141.603 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.390 local terms energy: -97.009241 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -15.275 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -215.496956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.496956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.496956 (E_RNA) where: Base-Base interactions energy: -116.568 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.159 local terms energy: -98.769678 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -119.420875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.420875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.420875 (E_RNA) where: Base-Base interactions energy: -36.174 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.671 local terms energy: -82.575677 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -0.008 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -456.769282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.769282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.769282 (E_RNA) where: Base-Base interactions energy: -309.104 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.068 local terms energy: -147.597245 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -485.600859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.600859 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -138.895 Base-Backbone interact. energy: 0.103 local terms energy: -140.395880 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -437.303955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.303955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.303955 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.339 local terms energy: -144.197563 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -39.294 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -414.655721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.655721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.655721 (E_RNA) where: Base-Base interactions energy: -284.238 where: short stacking energy: -106.861 Base-Backbone interact. energy: -0.007 local terms energy: -130.411403 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.738 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -315.221898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.221898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.221898 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.480 local terms energy: -103.759917 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -351.959260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.959260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.959260 (E_RNA) where: Base-Base interactions energy: -218.316 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.592 local terms energy: -133.051727 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -34.465 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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -285.895648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.895648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.895648 (E_RNA) where: Base-Base interactions energy: -182.726 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.552 local terms energy: -102.618388 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -217.751262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.751262 (E_RNA) where: Base-Base interactions energy: -126.497 where: short stacking energy: -54.254 Base-Backbone interact. energy: -1.425 local terms energy: -89.829620 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -18.677 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -223.644941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.644941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.644941 (E_RNA) where: Base-Base interactions energy: -124.151 where: short stacking energy: -68.060 Base-Backbone interact. energy: 2.194 local terms energy: -101.687956 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -144.287757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.287757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.287757 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -34.970 Base-Backbone interact. energy: -1.105 local terms energy: -102.050589 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -23.437 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: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -466.920669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.920669 (E_RNA) where: Base-Base interactions energy: -313.044 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.024 local terms energy: -153.853097 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.168 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -483.000798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000798 (E_RNA) where: Base-Base interactions energy: -336.872 where: short stacking energy: -136.370 Base-Backbone interact. energy: -0.259 local terms energy: -145.869158 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -439.499524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.499524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.499524 (E_RNA) where: Base-Base interactions energy: -297.037 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.130 local terms energy: -142.332985 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -413.800753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.800753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.800753 (E_RNA) where: Base-Base interactions energy: -301.319 where: short stacking energy: -115.247 Base-Backbone interact. energy: 0.362 local terms energy: -112.843560 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -22.266 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: 89 Temperature: 1.100000 Total energy: -323.156909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.156909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.156909 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -108.720 Base-Backbone interact. energy: -1.070 local terms energy: -121.612710 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -27.409 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -363.337785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.337785 (E_RNA) where: Base-Base interactions energy: -243.870 where: short stacking energy: -111.068 Base-Backbone interact. energy: 1.285 local terms energy: -120.752345 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -317.415354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.415354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.415354 (E_RNA) where: Base-Base interactions energy: -206.606 where: short stacking energy: -103.900 Base-Backbone interact. energy: 0.801 local terms energy: -111.610189 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -228.562937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.562937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.562937 (E_RNA) where: Base-Base interactions energy: -135.018 where: short stacking energy: -75.006 Base-Backbone interact. energy: -0.231 local terms energy: -93.313773 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -15.485 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: 89 Temperature: 1.300000 Total energy: -240.236265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.236265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.236265 (E_RNA) where: Base-Base interactions energy: -160.861 where: short stacking energy: -69.009 Base-Backbone interact. energy: 0.013 local terms energy: -79.388550 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -163.903454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.903454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.903454 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -47.912 Base-Backbone interact. energy: 0.192 local terms energy: -81.157762 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -5.668 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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -487.015424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.015424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.015424 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -140.697 Base-Backbone interact. energy: -1.151 local terms energy: -129.222997 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -33.571 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: 90 Temperature: 0.950000 Total energy: -461.504339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.504339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.504339 (E_RNA) where: Base-Base interactions energy: -301.448 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.013 local terms energy: -160.044018 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.333 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -429.486999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.486999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.486999 (E_RNA) where: Base-Base interactions energy: -303.938 where: short stacking energy: -127.195 Base-Backbone interact. energy: -0.652 local terms energy: -124.897475 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -32.140 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -417.298179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.298179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.298179 (E_RNA) where: Base-Base interactions energy: -283.131 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.208 local terms energy: -133.958548 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -358.732185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.732185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.732185 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -102.581 Base-Backbone interact. energy: 0.760 local terms energy: -120.261836 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -340.047027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.047027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.047027 (E_RNA) where: Base-Base interactions energy: -213.336 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.999 local terms energy: -125.711892 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -286.495289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.495289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.495289 (E_RNA) where: Base-Base interactions energy: -175.188 where: short stacking energy: -96.359 Base-Backbone interact. energy: -1.232 local terms energy: -110.076117 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -20.931 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -225.438999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.438999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.438999 (E_RNA) where: Base-Base interactions energy: -130.946 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.820 local terms energy: -93.672632 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -155.845548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.845548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.845548 (E_RNA) where: Base-Base interactions energy: -69.928 where: short stacking energy: -59.388 Base-Backbone interact. energy: -0.560 local terms energy: -85.357446 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -6.526 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: 90 Temperature: 1.350000 Total energy: -220.288223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.288223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.288223 (E_RNA) where: Base-Base interactions energy: -129.034 where: short stacking energy: -58.827 Base-Backbone interact. energy: -0.976 local terms energy: -90.278089 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -478.184248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.184248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.184248 (E_RNA) where: Base-Base interactions energy: -339.909 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.582 local terms energy: -137.692964 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -34.851 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: 91 Temperature: 0.950000 Total energy: -457.504052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.504052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.504052 (E_RNA) where: Base-Base interactions energy: -308.138 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.166 local terms energy: -149.200438 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -441.877426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.877426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.877426 (E_RNA) where: Base-Base interactions energy: -312.674 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.933 local terms energy: -128.270157 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -436.290224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.290224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.290224 (E_RNA) where: Base-Base interactions energy: -292.913 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.114 local terms energy: -143.262992 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -374.796455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.796455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.796455 (E_RNA) where: Base-Base interactions energy: -256.394 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.272 local terms energy: -118.131003 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -30.113 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -308.716504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.716504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.716504 (E_RNA) where: Base-Base interactions energy: -204.762 where: short stacking energy: -77.425 Base-Backbone interact. energy: -1.040 local terms energy: -102.915157 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -14.007 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -284.168369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.168369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.168369 (E_RNA) where: Base-Base interactions energy: -171.229 where: short stacking energy: -91.821 Base-Backbone interact. energy: -0.171 local terms energy: -112.767470 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -214.256245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.256245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256245 (E_RNA) where: Base-Base interactions energy: -115.699 where: short stacking energy: -54.640 Base-Backbone interact. energy: -0.119 local terms energy: -98.437859 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -133.716650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.716650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.716650 (E_RNA) where: Base-Base interactions energy: -52.273 where: short stacking energy: -46.776 Base-Backbone interact. energy: 0.291 local terms energy: -81.734991 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -6.439 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -188.398949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.398949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.398949 (E_RNA) where: Base-Base interactions energy: -99.521 where: short stacking energy: -58.341 Base-Backbone interact. energy: -0.860 local terms energy: -88.017944 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -11.530 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -461.859915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.859915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.859915 (E_RNA) where: Base-Base interactions energy: -303.563 where: short stacking energy: -140.654 Base-Backbone interact. energy: 0.473 local terms energy: -158.770046 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -481.048667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.048667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.048667 (E_RNA) where: Base-Base interactions energy: -334.729 where: short stacking energy: -129.564 Base-Backbone interact. energy: -0.790 local terms energy: -145.529990 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -458.334968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.334968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.334968 (E_RNA) where: Base-Base interactions energy: -325.081 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.703 local terms energy: -132.551392 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -408.760766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.760766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.760766 (E_RNA) where: Base-Base interactions energy: -281.773 where: short stacking energy: -129.960 Base-Backbone interact. energy: 2.645 local terms energy: -129.632536 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -349.888678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.888678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.888678 (E_RNA) where: Base-Base interactions energy: -227.161 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.322 local terms energy: -122.406371 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -316.749309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.749309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.749309 (E_RNA) where: Base-Base interactions energy: -209.832 where: short stacking energy: -90.910 Base-Backbone interact. energy: 1.396 local terms energy: -108.312380 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -267.268234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.268234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.268234 (E_RNA) where: Base-Base interactions energy: -165.847 where: short stacking energy: -86.760 Base-Backbone interact. energy: 0.078 local terms energy: -101.498865 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -20.416 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -221.555318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.555318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.555318 (E_RNA) where: Base-Base interactions energy: -130.377 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.350 local terms energy: -90.827875 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -200.179964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.179964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.179964 (E_RNA) where: Base-Base interactions energy: -107.263 where: short stacking energy: -47.964 Base-Backbone interact. energy: -1.234 local terms energy: -91.682709 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: 4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -118.647560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.647560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.647560 (E_RNA) where: Base-Base interactions energy: -32.539 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.588 local terms energy: -85.520463 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -474.954586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.954586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.954586 (E_RNA) where: Base-Base interactions energy: -318.940 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.002 local terms energy: -156.012137 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -462.931208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.931208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.931208 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.216 local terms energy: -137.569308 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -460.424276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.424276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.424276 (E_RNA) where: Base-Base interactions energy: -319.224 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.653 local terms energy: -140.547532 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.563 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -422.759194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.759194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.759194 (E_RNA) where: Base-Base interactions energy: -289.703 where: short stacking energy: -130.015 Base-Backbone interact. energy: -0.408 local terms energy: -132.648545 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -353.746699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.746699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.746699 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.231 local terms energy: -122.487653 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -326.013742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.013742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.013742 (E_RNA) where: Base-Base interactions energy: -207.520 where: short stacking energy: -96.117 Base-Backbone interact. energy: 1.208 local terms energy: -119.701684 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -20.444 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -285.372297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.372297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.372297 (E_RNA) where: Base-Base interactions energy: -184.138 where: short stacking energy: -80.114 Base-Backbone interact. energy: -0.637 local terms energy: -100.596809 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -12.949 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -223.992386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.992386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.992386 (E_RNA) where: Base-Base interactions energy: -124.174 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.472 local terms energy: -99.346567 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -8.542 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: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -196.033088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.033088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.033088 (E_RNA) where: Base-Base interactions energy: -101.404 where: short stacking energy: -42.540 Base-Backbone interact. energy: -0.214 local terms energy: -94.414957 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -127.031416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.031416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.031416 (E_RNA) where: Base-Base interactions energy: -44.073 where: short stacking energy: -44.141 Base-Backbone interact. energy: -1.195 local terms energy: -81.763372 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -17.245 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -468.556456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.556456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.556456 (E_RNA) where: Base-Base interactions energy: -321.444 where: short stacking energy: -135.493 Base-Backbone interact. energy: 0.475 local terms energy: -147.587008 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -449.565935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.565935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.565935 (E_RNA) where: Base-Base interactions energy: -298.815 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.009 local terms energy: -150.742784 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -44.048 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: 94 Temperature: 1.000000 Total energy: -471.877696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.877696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877696 (E_RNA) where: Base-Base interactions energy: -326.078 where: short stacking energy: -129.881 Base-Backbone interact. energy: -0.011 local terms energy: -145.788420 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.590 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: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -434.824317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.824317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.824317 (E_RNA) where: Base-Base interactions energy: -286.441 where: short stacking energy: -133.673 Base-Backbone interact. energy: 0.645 local terms energy: -149.028439 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -378.937542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.937542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.937542 (E_RNA) where: Base-Base interactions energy: -243.669 where: short stacking energy: -111.587 Base-Backbone interact. energy: 0.214 local terms energy: -135.482476 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -300.034222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.034222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.034222 (E_RNA) where: Base-Base interactions energy: -188.072 where: short stacking energy: -85.902 Base-Backbone interact. energy: -0.273 local terms energy: -111.689196 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -22.611 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -288.582287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.582287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.582287 (E_RNA) where: Base-Base interactions energy: -189.643 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.637 local terms energy: -98.302007 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -13.856 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -228.836213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.836213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.836213 (E_RNA) where: Base-Base interactions energy: -132.317 where: short stacking energy: -79.936 Base-Backbone interact. energy: 1.330 local terms energy: -97.849924 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -197.903986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903986 (E_RNA) where: Base-Base interactions energy: -112.810 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.317 local terms energy: -84.776367 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -127.680221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.680221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.680221 (E_RNA) where: Base-Base interactions energy: -58.570 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.195 local terms energy: -68.915587 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: 3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -472.054937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.054937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.054937 (E_RNA) where: Base-Base interactions energy: -328.543 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.553 local terms energy: -142.958852 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -32.079 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -490.118655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.118655 (E_RNA) where: Base-Base interactions energy: -345.125 where: short stacking energy: -134.925 Base-Backbone interact. energy: 1.279 local terms energy: -146.272744 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -439.373161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.373161 (E_RNA) where: Base-Base interactions energy: -300.345 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.227 local terms energy: -138.800588 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -40.886 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -433.465908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.465908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.465908 (E_RNA) where: Base-Base interactions energy: -289.663 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.333 local terms energy: -143.470018 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -378.070945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070945 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -115.278 Base-Backbone interact. energy: -0.689 local terms energy: -127.371092 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -336.613350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.613350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.613350 (E_RNA) where: Base-Base interactions energy: -223.102 where: short stacking energy: -118.122 Base-Backbone interact. energy: -1.078 local terms energy: -112.433585 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -15.308 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -287.173407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.173407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.173407 (E_RNA) where: Base-Base interactions energy: -176.056 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.613 local terms energy: -110.504445 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -218.832918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.832918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.832918 (E_RNA) where: Base-Base interactions energy: -122.494 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.255 local terms energy: -96.083882 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -8.411 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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -206.632969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.632969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.632969 (E_RNA) where: Base-Base interactions energy: -115.983 where: short stacking energy: -58.175 Base-Backbone interact. energy: -0.373 local terms energy: -90.276359 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -131.384243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.384243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.384243 (E_RNA) where: Base-Base interactions energy: -49.099 where: short stacking energy: -39.489 Base-Backbone interact. energy: 0.223 local terms energy: -82.507916 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -484.136140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.136140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.136140 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.780 local terms energy: -142.782127 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -448.219005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.219005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.219005 (E_RNA) where: Base-Base interactions energy: -315.625 where: short stacking energy: -129.619 Base-Backbone interact. energy: -0.607 local terms energy: -131.986977 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -30.914 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -446.527568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.527568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.527568 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.007 local terms energy: -148.993725 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -429.926847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.926847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.926847 (E_RNA) where: Base-Base interactions energy: -284.191 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.200 local terms energy: -145.536017 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -41.038 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -364.747247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.747247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.747247 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -123.265 Base-Backbone interact. energy: 1.357 local terms energy: -124.769470 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -355.323953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.323953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323953 (E_RNA) where: Base-Base interactions energy: -232.041 where: short stacking energy: -103.380 Base-Backbone interact. energy: -2.940 local terms energy: -120.343048 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -29.102 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -272.849268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.849268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.849268 (E_RNA) where: Base-Base interactions energy: -170.032 where: short stacking energy: -85.825 Base-Backbone interact. energy: -0.632 local terms energy: -102.184989 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -203.316725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.316725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.316725 (E_RNA) where: Base-Base interactions energy: -103.149 where: short stacking energy: -58.383 Base-Backbone interact. energy: -0.694 local terms energy: -99.473914 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -207.273909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.273909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.273909 (E_RNA) where: Base-Base interactions energy: -114.742 where: short stacking energy: -57.682 Base-Backbone interact. energy: -0.561 local terms energy: -91.970750 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -127.034208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.034208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.034208 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -36.695 Base-Backbone interact. energy: 1.700 local terms energy: -83.476301 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -487.565973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.565973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.565973 (E_RNA) where: Base-Base interactions energy: -335.015 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.718 local terms energy: -151.832746 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -444.173367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.173367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.173367 (E_RNA) where: Base-Base interactions energy: -306.193 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.001 local terms energy: -137.979324 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -453.417203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.417203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.417203 (E_RNA) where: Base-Base interactions energy: -317.250 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.449 local terms energy: -135.717741 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -33.566 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -438.822966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.822966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.822966 (E_RNA) where: Base-Base interactions energy: -294.465 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.101 local terms energy: -144.257402 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -372.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.117638 (E_RNA) where: Base-Base interactions energy: -244.348 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.070 local terms energy: -127.700208 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -323.103976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.103976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.103976 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.131 local terms energy: -124.892125 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -326.090312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.090312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.090312 (E_RNA) where: Base-Base interactions energy: -217.361 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.256 local terms energy: -108.473328 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -228.973716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.973716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.973716 (E_RNA) where: Base-Base interactions energy: -137.796 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.130 local terms energy: -91.047586 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -196.899014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.899014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.899014 (E_RNA) where: Base-Base interactions energy: -94.946 where: short stacking energy: -55.787 Base-Backbone interact. energy: -0.580 local terms energy: -101.373110 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -10.105 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -146.247321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.247321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.247321 (E_RNA) where: Base-Base interactions energy: -42.791 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.974 local terms energy: -102.482717 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -8.013 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: 98 Temperature: 0.900000 Total energy: -490.848390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.848390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.848390 (E_RNA) where: Base-Base interactions energy: -344.969 where: short stacking energy: -134.693 Base-Backbone interact. energy: 0.573 local terms energy: -146.452111 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -39.402 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -452.841245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.841245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.841245 (E_RNA) where: Base-Base interactions energy: -314.855 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.088 local terms energy: -137.898125 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -434.070995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.070995 (E_RNA) where: Base-Base interactions energy: -306.098 where: short stacking energy: -119.296 Base-Backbone interact. energy: -1.199 local terms energy: -126.773776 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -30.023 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -426.946961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.946961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.946961 (E_RNA) where: Base-Base interactions energy: -289.215 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.339 local terms energy: -137.392837 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.625 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: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -368.155859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.155859 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.111 local terms energy: -124.284574 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -322.573241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.573241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.573241 (E_RNA) where: Base-Base interactions energy: -204.107 where: short stacking energy: -90.900 Base-Backbone interact. energy: -0.219 local terms energy: -118.247018 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -18.488 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -315.145338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.145338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.145338 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -99.014 Base-Backbone interact. energy: -0.462 local terms energy: -115.597124 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -212.771653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.771653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.771653 (E_RNA) where: Base-Base interactions energy: -123.879 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.857 local terms energy: -88.035794 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -9.562 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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -146.154562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.154562 (E_RNA) where: Base-Base interactions energy: -51.283 where: short stacking energy: -33.928 Base-Backbone interact. energy: -0.229 local terms energy: -94.642725 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -14.669 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -190.423442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.423442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.423442 (E_RNA) where: Base-Base interactions energy: -106.242 where: short stacking energy: -55.178 Base-Backbone interact. energy: 0.768 local terms energy: -84.949355 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -484.288575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.288575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288575 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.282 local terms energy: -145.243096 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -468.406398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.406398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.406398 (E_RNA) where: Base-Base interactions energy: -330.061 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.921 local terms energy: -137.424447 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -444.036867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.036867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.036867 (E_RNA) where: Base-Base interactions energy: -302.799 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.500 local terms energy: -140.738109 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -430.072417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.072417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.072417 (E_RNA) where: Base-Base interactions energy: -283.016 where: short stacking energy: -133.648 Base-Backbone interact. energy: 0.989 local terms energy: -148.045484 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.238 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -366.804078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.804078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.804078 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.441 local terms energy: -133.525614 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -315.286923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.286923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.286923 (E_RNA) where: Base-Base interactions energy: -198.575 where: short stacking energy: -94.614 Base-Backbone interact. energy: 0.424 local terms energy: -117.135825 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -21.007 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -295.206278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.206278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.206278 (E_RNA) where: Base-Base interactions energy: -189.885 where: short stacking energy: -87.965 Base-Backbone interact. energy: 1.785 local terms energy: -107.106908 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -160.440341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.440341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.440341 (E_RNA) where: Base-Base interactions energy: -74.668 where: short stacking energy: -52.593 Base-Backbone interact. energy: -0.346 local terms energy: -85.426083 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -216.879454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.879454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.879454 (E_RNA) where: Base-Base interactions energy: -117.685 where: short stacking energy: -61.200 Base-Backbone interact. energy: -1.037 local terms energy: -98.157188 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -200.835755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.835755 (E_RNA) where: Base-Base interactions energy: -114.316 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.247 local terms energy: -86.272248 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -487.615020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.615020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.615020 (E_RNA) where: Base-Base interactions energy: -343.106 where: short stacking energy: -137.208 Base-Backbone interact. energy: -0.830 local terms energy: -143.678745 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -470.839045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.839045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.839045 (E_RNA) where: Base-Base interactions energy: -345.463 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.728 local terms energy: -124.647571 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -28.506 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: 100 Temperature: 1.000000 Total energy: -455.511345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.511345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.511345 (E_RNA) where: Base-Base interactions energy: -303.050 where: short stacking energy: -142.561 Base-Backbone interact. energy: -0.004 local terms energy: -152.457306 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -437.517225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.517225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.517225 (E_RNA) where: Base-Base interactions energy: -296.113 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.673 local terms energy: -140.731235 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -381.690455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.690455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.690455 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.066 local terms energy: -136.284670 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -294.582527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.582527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.582527 (E_RNA) where: Base-Base interactions energy: -189.235 where: short stacking energy: -100.508 Base-Backbone interact. energy: -0.181 local terms energy: -105.166559 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -298.608714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.608714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.608714 (E_RNA) where: Base-Base interactions energy: -168.038 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.964 local terms energy: -129.606464 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -20.592 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -143.483530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.483530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.483530 (E_RNA) where: Base-Base interactions energy: -51.353 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.210 local terms energy: -91.920624 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -212.856611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.856611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.856611 (E_RNA) where: Base-Base interactions energy: -116.540 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.332 local terms energy: -95.984983 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -13.013 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -193.196675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.196675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.196675 (E_RNA) where: Base-Base interactions energy: -110.156 where: short stacking energy: -54.339 Base-Backbone interact. energy: 1.530 local terms energy: -84.570408 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -479.467729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.467729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.467729 (E_RNA) where: Base-Base interactions energy: -335.991 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.035 local terms energy: -143.442489 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -469.234750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.234750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.234750 (E_RNA) where: Base-Base interactions energy: -332.518 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.261 local terms energy: -136.456206 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -33.701 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -451.649980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.649980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.649980 (E_RNA) where: Base-Base interactions energy: -296.951 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.007 local terms energy: -154.692161 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.792 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -392.137713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.137713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.137713 (E_RNA) where: Base-Base interactions energy: -266.681 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.310 local terms energy: -125.146689 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -435.377370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.377370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.377370 (E_RNA) where: Base-Base interactions energy: -291.336 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.448 local terms energy: -143.593263 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -44.143 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -316.993646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.993646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.993646 (E_RNA) where: Base-Base interactions energy: -205.994 where: short stacking energy: -96.908 Base-Backbone interact. energy: 0.429 local terms energy: -111.428136 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -274.043387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.043387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.043387 (E_RNA) where: Base-Base interactions energy: -159.665 where: short stacking energy: -85.761 Base-Backbone interact. energy: -0.671 local terms energy: -113.707334 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -246.084570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.084570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.084570 (E_RNA) where: Base-Base interactions energy: -138.302 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.333 local terms energy: -107.450050 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -15.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -142.363939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.363939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.363939 (E_RNA) where: Base-Base interactions energy: -65.195 where: short stacking energy: -27.044 Base-Backbone interact. energy: -0.928 local terms energy: -76.241430 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: 5.118 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -198.697796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.697796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.697796 (E_RNA) where: Base-Base interactions energy: -107.301 where: short stacking energy: -47.710 Base-Backbone interact. energy: -0.591 local terms energy: -90.806563 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: 1.150 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -486.975881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.975881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.975881 (E_RNA) where: Base-Base interactions energy: -341.393 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.336 local terms energy: -145.246476 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -38.832 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -441.317415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.317415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.317415 (E_RNA) where: Base-Base interactions energy: -315.202 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.283 local terms energy: -125.832197 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -446.718474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.718474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.718474 (E_RNA) where: Base-Base interactions energy: -302.565 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.028 local terms energy: -144.126024 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -386.696588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.696588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.696588 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.237 local terms energy: -130.479042 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -426.130684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.130684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.130684 (E_RNA) where: Base-Base interactions energy: -288.850 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.150 local terms energy: -137.130409 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -325.031459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.031459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.031459 (E_RNA) where: Base-Base interactions energy: -217.282 where: short stacking energy: -90.181 Base-Backbone interact. energy: -0.371 local terms energy: -107.378178 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -13.175 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -269.919018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.919018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.919018 (E_RNA) where: Base-Base interactions energy: -176.710 where: short stacking energy: -81.806 Base-Backbone interact. energy: -0.139 local terms energy: -93.070054 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -255.705761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.705761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.705761 (E_RNA) where: Base-Base interactions energy: -149.341 where: short stacking energy: -83.200 Base-Backbone interact. energy: -0.744 local terms energy: -105.620999 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -20.529 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -207.232218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.232218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.232218 (E_RNA) where: Base-Base interactions energy: -115.149 where: short stacking energy: -66.197 Base-Backbone interact. energy: -1.026 local terms energy: -91.056389 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -130.654129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.654129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.654129 (E_RNA) where: Base-Base interactions energy: -51.578 where: short stacking energy: -41.221 Base-Backbone interact. energy: -0.526 local terms energy: -78.549514 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -488.589039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.589039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.589039 (E_RNA) where: Base-Base interactions energy: -336.710 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.732 local terms energy: -151.147017 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -40.858 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -460.761717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.761717 (E_RNA) where: Base-Base interactions energy: -338.945 where: short stacking energy: -129.769 Base-Backbone interact. energy: -1.836 local terms energy: -119.979931 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -28.628 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -439.582681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.582681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.582681 (E_RNA) where: Base-Base interactions energy: -298.131 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.025 local terms energy: -141.427201 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -42.839 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -441.658676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.658676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.658676 (E_RNA) where: Base-Base interactions energy: -290.971 where: short stacking energy: -132.883 Base-Backbone interact. energy: -0.438 local terms energy: -150.249262 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -366.277221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.277221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.277221 (E_RNA) where: Base-Base interactions energy: -243.007 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.816 local terms energy: -122.454655 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -31.150 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -304.414477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.414477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.414477 (E_RNA) where: Base-Base interactions energy: -185.224 where: short stacking energy: -86.902 Base-Backbone interact. energy: 0.262 local terms energy: -119.453062 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -329.083225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.083225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.083225 (E_RNA) where: Base-Base interactions energy: -216.603 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.334 local terms energy: -112.147053 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -30.235 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -225.951148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.951148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.951148 (E_RNA) where: Base-Base interactions energy: -131.573 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.147 local terms energy: -94.230807 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -13.843 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: 103 Temperature: 1.300000 Total energy: -215.800923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.800923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.800923 (E_RNA) where: Base-Base interactions energy: -120.297 where: short stacking energy: -66.093 Base-Backbone interact. energy: 2.740 local terms energy: -98.244603 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -14.915 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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -146.382225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.382225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.382225 (E_RNA) where: Base-Base interactions energy: -68.488 where: short stacking energy: -50.742 Base-Backbone interact. energy: -0.556 local terms energy: -77.338191 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -486.022692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.022692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.022692 (E_RNA) where: Base-Base interactions energy: -338.703 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.571 local terms energy: -146.749356 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -459.525335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.525335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.525335 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -116.721 Base-Backbone interact. energy: 0.408 local terms energy: -124.001884 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -432.566680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.566680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.566680 (E_RNA) where: Base-Base interactions energy: -292.654 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.294 local terms energy: -139.619363 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -455.268284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.268284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.268284 (E_RNA) where: Base-Base interactions energy: -305.973 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.022 local terms energy: -149.273340 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.457 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -367.577530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.577530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.577530 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.229 local terms energy: -128.710494 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -30.651 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -335.625972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.625972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.625972 (E_RNA) where: Base-Base interactions energy: -220.311 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.433 local terms energy: -114.882007 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -328.758509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.758509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.758509 (E_RNA) where: Base-Base interactions energy: -208.417 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.105 local terms energy: -120.236459 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -30.557 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -234.778611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.778611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.778611 (E_RNA) where: Base-Base interactions energy: -143.297 where: short stacking energy: -79.442 Base-Backbone interact. energy: 0.351 local terms energy: -91.832202 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -12.209 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -222.774113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.774113 (E_RNA) where: Base-Base interactions energy: -122.904 where: short stacking energy: -70.971 Base-Backbone interact. energy: -0.425 local terms energy: -99.445303 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -10.137 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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -132.776423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.776423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.776423 (E_RNA) where: Base-Base interactions energy: -47.772 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.676 local terms energy: -84.328350 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -480.668237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.668237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.668237 (E_RNA) where: Base-Base interactions energy: -329.466 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.526 local terms energy: -150.676204 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -466.884755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.884755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.884755 (E_RNA) where: Base-Base interactions energy: -342.228 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.040 local terms energy: -124.616833 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -425.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.854209 (E_RNA) where: Base-Base interactions energy: -289.314 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.624 local terms energy: -135.915851 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -434.675705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.675705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.675705 (E_RNA) where: Base-Base interactions energy: -297.963 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.069 local terms energy: -136.643977 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -353.129920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.129920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.129920 (E_RNA) where: Base-Base interactions energy: -234.943 where: short stacking energy: -94.858 Base-Backbone interact. energy: 0.050 local terms energy: -118.236624 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -20.173 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -338.391215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.391215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.391215 (E_RNA) where: Base-Base interactions energy: -216.236 where: short stacking energy: -115.301 Base-Backbone interact. energy: 1.571 local terms energy: -123.726228 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -306.673744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.673744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.673744 (E_RNA) where: Base-Base interactions energy: -195.926 where: short stacking energy: -94.744 Base-Backbone interact. energy: -1.659 local terms energy: -109.088176 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -253.594851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.594851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.594851 (E_RNA) where: Base-Base interactions energy: -147.011 where: short stacking energy: -75.214 Base-Backbone interact. energy: 0.406 local terms energy: -106.990099 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -204.927216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.927216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.927216 (E_RNA) where: Base-Base interactions energy: -107.236 where: short stacking energy: -62.732 Base-Backbone interact. energy: -1.924 local terms energy: -95.767351 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -9.153 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: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -134.949466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.949466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.949466 (E_RNA) where: Base-Base interactions energy: -45.986 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.335 local terms energy: -88.628406 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.175 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: 106 Temperature: 0.900000 Total energy: -484.032697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.032697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.032697 (E_RNA) where: Base-Base interactions energy: -344.627 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.504 local terms energy: -138.902096 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -37.904 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -452.250272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.250272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.250272 (E_RNA) where: Base-Base interactions energy: -320.534 where: short stacking energy: -129.191 Base-Backbone interact. energy: -1.058 local terms energy: -130.658611 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -439.874509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.874509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.874509 (E_RNA) where: Base-Base interactions energy: -302.331 where: short stacking energy: -134.475 Base-Backbone interact. energy: -0.420 local terms energy: -137.124072 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -440.831955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.831955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.831955 (E_RNA) where: Base-Base interactions energy: -292.910 where: short stacking energy: -132.364 Base-Backbone interact. energy: -1.545 local terms energy: -146.377184 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -364.926474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.926474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.926474 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.132 local terms energy: -121.875948 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -332.561480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.561480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.561480 (E_RNA) where: Base-Base interactions energy: -219.064 where: short stacking energy: -116.178 Base-Backbone interact. energy: -0.176 local terms energy: -113.321657 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -295.831617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.831617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.831617 (E_RNA) where: Base-Base interactions energy: -178.238 where: short stacking energy: -83.604 Base-Backbone interact. energy: 0.535 local terms energy: -118.128215 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -305.106663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.106663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.106663 (E_RNA) where: Base-Base interactions energy: -193.557 where: short stacking energy: -78.228 Base-Backbone interact. energy: -1.345 local terms energy: -110.204202 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -220.368000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.368000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.368000 (E_RNA) where: Base-Base interactions energy: -119.643 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.410 local terms energy: -100.315174 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -130.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.865233 (E_RNA) where: Base-Base interactions energy: -56.621 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.329 local terms energy: -73.915928 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -490.609637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.609637 (E_RNA) where: Base-Base interactions energy: -340.471 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.224 local terms energy: -149.915233 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -40.154 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -451.235639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.235639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.235639 (E_RNA) where: Base-Base interactions energy: -324.497 where: short stacking energy: -120.665 Base-Backbone interact. energy: 0.512 local terms energy: -127.249869 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.184 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: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -446.456716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.456716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.456716 (E_RNA) where: Base-Base interactions energy: -303.919 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.002 local terms energy: -142.536144 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -442.508933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.508933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.508933 (E_RNA) where: Base-Base interactions energy: -297.492 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.638 local terms energy: -144.378732 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -366.060216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.060216 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.141 local terms energy: -126.813310 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -36.533 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -339.761185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.761185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.761185 (E_RNA) where: Base-Base interactions energy: -213.702 where: short stacking energy: -109.343 Base-Backbone interact. energy: 0.199 local terms energy: -126.257718 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -311.840629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.840629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.840629 (E_RNA) where: Base-Base interactions energy: -192.115 where: short stacking energy: -96.034 Base-Backbone interact. energy: -1.076 local terms energy: -118.649978 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -319.678509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.678509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.678509 (E_RNA) where: Base-Base interactions energy: -216.239 where: short stacking energy: -94.264 Base-Backbone interact. energy: -0.801 local terms energy: -102.638114 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -24.107 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -216.625319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.625319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.625319 (E_RNA) where: Base-Base interactions energy: -121.618 where: short stacking energy: -58.870 Base-Backbone interact. energy: -1.734 local terms energy: -93.273263 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -6.336 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -141.987969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.987969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.987969 (E_RNA) where: Base-Base interactions energy: -58.028 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.145 local terms energy: -83.814646 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -3.899 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -486.928116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.928116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.928116 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -142.938 Base-Backbone interact. energy: -1.213 local terms energy: -142.978352 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -452.384483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.384483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.384483 (E_RNA) where: Base-Base interactions energy: -331.039 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.053 local terms energy: -121.291926 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -26.107 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -436.303637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.303637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.303637 (E_RNA) where: Base-Base interactions energy: -289.937 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.011 local terms energy: -146.355542 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -39.744 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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -444.480828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.480828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.480828 (E_RNA) where: Base-Base interactions energy: -296.516 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.039 local terms energy: -147.926003 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -357.347798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.347798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.347798 (E_RNA) where: Base-Base interactions energy: -231.215 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.159 local terms energy: -125.973647 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -328.295509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.295509 (E_RNA) where: Base-Base interactions energy: -203.169 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.442 local terms energy: -124.683797 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.965 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -301.119331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.119331 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -80.415 Base-Backbone interact. energy: -2.071 local terms energy: -119.538546 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -298.203454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.203454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.203454 (E_RNA) where: Base-Base interactions energy: -188.504 where: short stacking energy: -91.924 Base-Backbone interact. energy: -1.653 local terms energy: -108.046122 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -204.622999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.622999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.622999 (E_RNA) where: Base-Base interactions energy: -103.711 where: short stacking energy: -50.416 Base-Backbone interact. energy: -0.452 local terms energy: -100.460754 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -139.029613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.029613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.029613 (E_RNA) where: Base-Base interactions energy: -48.994 where: short stacking energy: -23.953 Base-Backbone interact. energy: -0.142 local terms energy: -89.893455 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: 5.160 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -487.571849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.571849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.571849 (E_RNA) where: Base-Base interactions energy: -346.339 where: short stacking energy: -145.501 Base-Backbone interact. energy: 0.324 local terms energy: -141.556597 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -19.050 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -450.671363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.671363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.671363 (E_RNA) where: Base-Base interactions energy: -303.423 where: short stacking energy: -138.060 Base-Backbone interact. energy: 1.486 local terms energy: -148.735062 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -437.317617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.317617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.317617 (E_RNA) where: Base-Base interactions energy: -319.631 where: short stacking energy: -122.049 Base-Backbone interact. energy: 0.359 local terms energy: -118.045693 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -436.700906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.700906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.700906 (E_RNA) where: Base-Base interactions energy: -291.577 where: short stacking energy: -137.623 Base-Backbone interact. energy: -0.063 local terms energy: -145.060247 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -345.108448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.108448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.108448 (E_RNA) where: Base-Base interactions energy: -223.663 where: short stacking energy: -109.339 Base-Backbone interact. energy: 0.550 local terms energy: -121.995693 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -321.700716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.700716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.700716 (E_RNA) where: Base-Base interactions energy: -209.597 where: short stacking energy: -98.900 Base-Backbone interact. energy: -0.331 local terms energy: -111.772446 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -19.724 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -301.201543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.201543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.201543 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -92.047 Base-Backbone interact. energy: -0.127 local terms energy: -111.605185 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -23.788 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -294.926305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.926305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.926305 (E_RNA) where: Base-Base interactions energy: -191.189 where: short stacking energy: -83.105 Base-Backbone interact. energy: 1.561 local terms energy: -105.298766 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -215.811483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.811483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.811483 (E_RNA) where: Base-Base interactions energy: -124.590 where: short stacking energy: -65.340 Base-Backbone interact. energy: -1.815 local terms energy: -89.406431 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -125.304495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.304495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.304495 (E_RNA) where: Base-Base interactions energy: -47.526 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.175 local terms energy: -77.603522 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -478.687643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.687643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.687643 (E_RNA) where: Base-Base interactions energy: -332.369 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.365 local terms energy: -145.953245 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -38.006 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -464.531520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.531520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.531520 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.070 local terms energy: -147.284235 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -437.116108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.116108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.116108 (E_RNA) where: Base-Base interactions energy: -285.023 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.708 local terms energy: -151.385385 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -419.048708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.048708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.048708 (E_RNA) where: Base-Base interactions energy: -291.992 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.370 local terms energy: -126.686013 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.020 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -359.977449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.977449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.977449 (E_RNA) where: Base-Base interactions energy: -235.971 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.029 local terms energy: -123.977446 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.996 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -328.681686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.681686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.681686 (E_RNA) where: Base-Base interactions energy: -200.979 where: short stacking energy: -98.742 Base-Backbone interact. energy: -0.603 local terms energy: -127.099540 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -297.236359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.236359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.236359 (E_RNA) where: Base-Base interactions energy: -190.878 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.598 local terms energy: -105.759778 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -279.299784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.299784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.299784 (E_RNA) where: Base-Base interactions energy: -184.943 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.194 local terms energy: -94.163034 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -15.471 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -219.849376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.849376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.849376 (E_RNA) where: Base-Base interactions energy: -129.832 where: short stacking energy: -67.528 Base-Backbone interact. energy: 0.139 local terms energy: -90.157045 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -6.517 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -144.716534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.716534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.716534 (E_RNA) where: Base-Base interactions energy: -53.607 where: short stacking energy: -47.215 Base-Backbone interact. energy: -0.120 local terms energy: -90.989522 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -491.666474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.666474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.666474 (E_RNA) where: Base-Base interactions energy: -343.345 where: short stacking energy: -138.371 Base-Backbone interact. energy: -1.009 local terms energy: -147.312420 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -469.582637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582637 (E_RNA) where: Base-Base interactions energy: -324.125 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.408 local terms energy: -145.049669 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -47.419 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -440.066287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.066287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.066287 (E_RNA) where: Base-Base interactions energy: -292.628 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.053 local terms energy: -147.384685 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -425.194418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.194418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.194418 (E_RNA) where: Base-Base interactions energy: -302.849 where: short stacking energy: -110.297 Base-Backbone interact. energy: -0.887 local terms energy: -121.458332 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -353.634503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.634503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.634503 (E_RNA) where: Base-Base interactions energy: -243.748 where: short stacking energy: -116.401 Base-Backbone interact. energy: 0.693 local terms energy: -110.579451 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -328.563878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.563878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.563878 (E_RNA) where: Base-Base interactions energy: -204.593 where: short stacking energy: -99.967 Base-Backbone interact. energy: -0.279 local terms energy: -123.691922 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -27.766 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -265.798719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.798719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.798719 (E_RNA) where: Base-Base interactions energy: -155.564 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.987 local terms energy: -109.247661 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -245.641186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.641186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.641186 (E_RNA) where: Base-Base interactions energy: -146.120 where: short stacking energy: -61.126 Base-Backbone interact. energy: -0.448 local terms energy: -99.073379 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -227.998233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.998233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.998233 (E_RNA) where: Base-Base interactions energy: -127.763 where: short stacking energy: -70.539 Base-Backbone interact. energy: -0.716 local terms energy: -99.519600 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -152.186973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.186973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.186973 (E_RNA) where: Base-Base interactions energy: -75.949 where: short stacking energy: -42.875 Base-Backbone interact. energy: 3.550 local terms energy: -79.788471 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: 0.843 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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -485.398218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.398218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.398218 (E_RNA) where: Base-Base interactions energy: -334.965 where: short stacking energy: -139.977 Base-Backbone interact. energy: -1.132 local terms energy: -149.300723 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -38.014 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -453.538322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.538322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.538322 (E_RNA) where: Base-Base interactions energy: -312.163 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.049 local terms energy: -141.326344 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -44.130 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: 112 Temperature: 1.000000 Total energy: -444.592256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.592256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.592256 (E_RNA) where: Base-Base interactions energy: -292.868 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.155 local terms energy: -151.569656 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -420.949078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.949078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.949078 (E_RNA) where: Base-Base interactions energy: -298.229 where: short stacking energy: -115.270 Base-Backbone interact. energy: -1.005 local terms energy: -121.714689 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -358.011451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.011451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.011451 (E_RNA) where: Base-Base interactions energy: -232.131 where: short stacking energy: -116.408 Base-Backbone interact. energy: 0.276 local terms energy: -126.156220 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.020 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: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -344.964597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.964597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.964597 (E_RNA) where: Base-Base interactions energy: -226.548 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.118 local terms energy: -118.298842 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -265.647470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.647470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.647470 (E_RNA) where: Base-Base interactions energy: -162.316 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.539 local terms energy: -102.792476 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -223.726201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.726201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.726201 (E_RNA) where: Base-Base interactions energy: -138.514 where: short stacking energy: -59.795 Base-Backbone interact. energy: -1.697 local terms energy: -83.515652 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -225.946453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.946453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.946453 (E_RNA) where: Base-Base interactions energy: -120.666 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.772 local terms energy: -104.508227 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -7.136 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: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -125.438098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.438098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.438098 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -34.034 Base-Backbone interact. energy: -0.537 local terms energy: -79.443726 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: 2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -490.968123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.968123 (E_RNA) where: Base-Base interactions energy: -349.665 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.870 local terms energy: -140.433377 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -439.602827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.602827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.602827 (E_RNA) where: Base-Base interactions energy: -294.553 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.514 local terms energy: -144.536631 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -447.929534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.929534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.929534 (E_RNA) where: Base-Base interactions energy: -316.641 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.026 local terms energy: -131.262277 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -419.505472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.505472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.505472 (E_RNA) where: Base-Base interactions energy: -286.552 where: short stacking energy: -113.255 Base-Backbone interact. energy: 0.699 local terms energy: -133.653035 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -351.577025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.577025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.577025 (E_RNA) where: Base-Base interactions energy: -219.380 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.204 local terms energy: -131.992976 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -36.741 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: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -295.837541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.837541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.837541 (E_RNA) where: Base-Base interactions energy: -184.894 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.369 local terms energy: -110.574980 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -251.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.049934 (E_RNA) where: Base-Base interactions energy: -146.145 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.123 local terms energy: -104.782383 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -16.407 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -247.382299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.382299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.382299 (E_RNA) where: Base-Base interactions energy: -155.267 where: short stacking energy: -94.339 Base-Backbone interact. energy: -0.364 local terms energy: -91.750566 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -196.017342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.017342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.017342 (E_RNA) where: Base-Base interactions energy: -113.505 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.054 local terms energy: -82.458271 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -5.503 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -126.886062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.886062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.886062 (E_RNA) where: Base-Base interactions energy: -33.928 where: short stacking energy: -34.101 Base-Backbone interact. energy: -0.401 local terms energy: -92.556676 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -479.601840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.601840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.601840 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -139.442 Base-Backbone interact. energy: 1.000 local terms energy: -143.062991 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -39.874 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -448.801702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.801702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.801702 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.030 local terms energy: -145.692861 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.464 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -435.712278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.712278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.712278 (E_RNA) where: Base-Base interactions energy: -298.565 where: short stacking energy: -115.367 Base-Backbone interact. energy: -1.319 local terms energy: -135.828530 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -426.335497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.335497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.335497 (E_RNA) where: Base-Base interactions energy: -295.968 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.075 local terms energy: -130.292141 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -361.219187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.219187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.219187 (E_RNA) where: Base-Base interactions energy: -232.981 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.144 local terms energy: -128.093984 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -268.838378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.838378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.838378 (E_RNA) where: Base-Base interactions energy: -161.882 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.307 local terms energy: -106.649797 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -253.619070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.619070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.619070 (E_RNA) where: Base-Base interactions energy: -149.387 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.416 local terms energy: -103.816909 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -18.664 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -237.222210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.222210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.222210 (E_RNA) where: Base-Base interactions energy: -129.396 where: short stacking energy: -74.273 Base-Backbone interact. energy: -0.587 local terms energy: -107.238736 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -206.041860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.041860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.041860 (E_RNA) where: Base-Base interactions energy: -116.741 where: short stacking energy: -64.737 Base-Backbone interact. energy: -0.269 local terms energy: -89.031848 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -130.914017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.914017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.914017 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -40.766 Base-Backbone interact. energy: 0.251 local terms energy: -85.197136 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -479.568093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.568093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.568093 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.095 local terms energy: -141.347392 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -460.359911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.359911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.359911 (E_RNA) where: Base-Base interactions energy: -314.062 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.582 local terms energy: -145.715754 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.121 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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -426.012060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.012060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.012060 (E_RNA) where: Base-Base interactions energy: -297.799 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.100 local terms energy: -128.112858 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -28.789 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -435.610373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.610373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.610373 (E_RNA) where: Base-Base interactions energy: -293.316 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.022 local terms energy: -142.273160 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -356.865041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.865041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.865041 (E_RNA) where: Base-Base interactions energy: -230.354 where: short stacking energy: -107.428 Base-Backbone interact. energy: -0.180 local terms energy: -126.331404 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -307.362724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.362724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.362724 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -98.893 Base-Backbone interact. energy: -1.104 local terms energy: -119.946916 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -236.520683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.520683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.520683 (E_RNA) where: Base-Base interactions energy: -125.120 where: short stacking energy: -77.785 Base-Backbone interact. energy: -0.427 local terms energy: -110.974137 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -21.758 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -257.612437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.612437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.612437 (E_RNA) where: Base-Base interactions energy: -159.853 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.161 local terms energy: -97.598644 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -11.122 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -233.961426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.961426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.961426 (E_RNA) where: Base-Base interactions energy: -128.363 where: short stacking energy: -72.184 Base-Backbone interact. energy: -0.461 local terms energy: -105.137821 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -12.809 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: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -129.205410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.205410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.205410 (E_RNA) where: Base-Base interactions energy: -46.987 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.597 local terms energy: -81.621533 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -484.503907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.503907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.503907 (E_RNA) where: Base-Base interactions energy: -343.680 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.842 local terms energy: -139.981805 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -448.866120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.866120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.866120 (E_RNA) where: Base-Base interactions energy: -297.739 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.885 local terms energy: -150.242055 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -45.976 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -446.607148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.607148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.607148 (E_RNA) where: Base-Base interactions energy: -298.025 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.034 local terms energy: -148.548311 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -423.638314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.638314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.638314 (E_RNA) where: Base-Base interactions energy: -299.393 where: short stacking energy: -116.486 Base-Backbone interact. energy: -0.721 local terms energy: -123.524473 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -353.508337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.508337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.508337 (E_RNA) where: Base-Base interactions energy: -228.707 where: short stacking energy: -113.849 Base-Backbone interact. energy: -0.003 local terms energy: -124.798070 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -333.892616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892616 (E_RNA) where: Base-Base interactions energy: -213.348 where: short stacking energy: -101.785 Base-Backbone interact. energy: -0.118 local terms energy: -120.427224 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -282.719922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.719922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.719922 (E_RNA) where: Base-Base interactions energy: -174.116 where: short stacking energy: -96.755 Base-Backbone interact. energy: -1.350 local terms energy: -107.254666 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -275.507853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.507853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.507853 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.126 local terms energy: -101.663889 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -16.796 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: 116 Temperature: 1.300000 Total energy: -240.931464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.931464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.931464 (E_RNA) where: Base-Base interactions energy: -141.016 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.932 local terms energy: -98.983461 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -13.931 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -130.238205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.238205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.238205 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -38.866 Base-Backbone interact. energy: 0.754 local terms energy: -90.115080 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -485.811476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.811476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811476 (E_RNA) where: Base-Base interactions energy: -347.577 where: short stacking energy: -135.907 Base-Backbone interact. energy: -0.836 local terms energy: -137.397699 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -35.752 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -457.562834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.562834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.562834 (E_RNA) where: Base-Base interactions energy: -301.496 where: short stacking energy: -139.200 Base-Backbone interact. energy: -0.043 local terms energy: -156.023356 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -456.843658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.843658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.843658 (E_RNA) where: Base-Base interactions energy: -304.269 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.002 local terms energy: -152.572450 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -433.022410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.022410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.022410 (E_RNA) where: Base-Base interactions energy: -307.138 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.665 local terms energy: -125.219754 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -26.983 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -355.988605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.988605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.988605 (E_RNA) where: Base-Base interactions energy: -228.334 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.433 local terms energy: -127.221589 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -318.168245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.168245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.168245 (E_RNA) where: Base-Base interactions energy: -195.185 where: short stacking energy: -112.768 Base-Backbone interact. energy: -0.210 local terms energy: -122.772656 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -309.776333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.776333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.776333 (E_RNA) where: Base-Base interactions energy: -191.048 where: short stacking energy: -87.449 Base-Backbone interact. energy: 0.481 local terms energy: -119.209219 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -23.759 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -251.270333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.270333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.270333 (E_RNA) where: Base-Base interactions energy: -174.527 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.990 local terms energy: -75.753332 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -15.919 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -240.721943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.721943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.721943 (E_RNA) where: Base-Base interactions energy: -125.809 where: short stacking energy: -71.396 Base-Backbone interact. energy: -0.297 local terms energy: -114.615894 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -139.191175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.191175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.191175 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -49.467 Base-Backbone interact. energy: -2.496 local terms energy: -73.760123 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.468 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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -464.484469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.484469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.484469 (E_RNA) where: Base-Base interactions energy: -308.534 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.252 local terms energy: -155.697887 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -474.174102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.174102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.174102 (E_RNA) where: Base-Base interactions energy: -335.242 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.292 local terms energy: -138.640084 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -34.996 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: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -454.912664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.912664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.912664 (E_RNA) where: Base-Base interactions energy: -303.154 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.034 local terms energy: -151.724532 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.680 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -421.635721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.635721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.635721 (E_RNA) where: Base-Base interactions energy: -287.198 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.634 local terms energy: -133.803655 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -26.536 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -325.317457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317457 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.099 local terms energy: -125.100961 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -25.669 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -347.414206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.414206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.414206 (E_RNA) where: Base-Base interactions energy: -222.633 where: short stacking energy: -112.402 Base-Backbone interact. energy: 1.396 local terms energy: -126.176712 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -29.656 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -272.085735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.085735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.085735 (E_RNA) where: Base-Base interactions energy: -184.152 where: short stacking energy: -64.308 Base-Backbone interact. energy: 0.478 local terms energy: -88.412242 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -277.551796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.551796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.551796 (E_RNA) where: Base-Base interactions energy: -170.017 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.262 local terms energy: -107.272740 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -200.295432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.295432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.295432 (E_RNA) where: Base-Base interactions energy: -122.448 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.206 local terms energy: -77.641441 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -6.029 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -134.232155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.232155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.232155 (E_RNA) where: Base-Base interactions energy: -55.723 where: short stacking energy: -36.827 Base-Backbone interact. energy: -1.295 local terms energy: -77.214197 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.294 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -468.102458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.102458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.102458 (E_RNA) where: Base-Base interactions energy: -314.268 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.832986 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -462.026230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.026230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.026230 (E_RNA) where: Base-Base interactions energy: -305.086 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.004 local terms energy: -156.936366 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -45.417 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -467.063628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.063628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063628 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.480 local terms energy: -133.502794 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -435.515354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.515354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.515354 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -125.593 Base-Backbone interact. energy: -1.793 local terms energy: -124.329442 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -304.171549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.171549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.171549 (E_RNA) where: Base-Base interactions energy: -186.119 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.122 local terms energy: -117.931172 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -341.430107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.430107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.430107 (E_RNA) where: Base-Base interactions energy: -222.671 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.208 local terms energy: -118.550990 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -285.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.130903 (E_RNA) where: Base-Base interactions energy: -194.595 where: short stacking energy: -81.389 Base-Backbone interact. energy: 0.514 local terms energy: -91.050623 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -18.281 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: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -216.127696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.127696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.127696 (E_RNA) where: Base-Base interactions energy: -119.280 where: short stacking energy: -61.758 Base-Backbone interact. energy: 1.100 local terms energy: -97.948131 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -10.187 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -291.046668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.046668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.046668 (E_RNA) where: Base-Base interactions energy: -174.674 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.300 local terms energy: -116.072617 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -143.256130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.256130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.256130 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -43.325 Base-Backbone interact. energy: -0.226 local terms energy: -91.938738 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -2.024 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -461.948953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.948953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.948953 (E_RNA) where: Base-Base interactions energy: -304.551 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.016 local terms energy: -157.381847 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -41.881 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: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -465.840497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.840497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840497 (E_RNA) where: Base-Base interactions energy: -311.297 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.038 local terms energy: -154.505183 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -466.912066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.912066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.912066 (E_RNA) where: Base-Base interactions energy: -323.504 where: short stacking energy: -130.426 Base-Backbone interact. energy: 0.759 local terms energy: -144.166355 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -418.908211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.908211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.908211 (E_RNA) where: Base-Base interactions energy: -300.572 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.655 local terms energy: -117.681193 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -361.673625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.673625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.673625 (E_RNA) where: Base-Base interactions energy: -239.062 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.263 local terms energy: -122.348351 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -292.950806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.950806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.950806 (E_RNA) where: Base-Base interactions energy: -176.413 where: short stacking energy: -97.958 Base-Backbone interact. energy: 0.762 local terms energy: -117.299737 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -26.212 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -290.739565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.739565 (E_RNA) where: Base-Base interactions energy: -186.817 where: short stacking energy: -91.180 Base-Backbone interact. energy: 2.304 local terms energy: -106.227157 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -227.031715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.031715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.031715 (E_RNA) where: Base-Base interactions energy: -130.586 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.312 local terms energy: -96.133656 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -229.457179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.457179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.457179 (E_RNA) where: Base-Base interactions energy: -139.851 where: short stacking energy: -60.921 Base-Backbone interact. energy: 0.284 local terms energy: -89.890693 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -138.692668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.692668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.692668 (E_RNA) where: Base-Base interactions energy: -56.681 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.765 local terms energy: -81.246012 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -469.415726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.415726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.415726 (E_RNA) where: Base-Base interactions energy: -317.368 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.054 local terms energy: -151.993253 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -486.014500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.014500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.014500 (E_RNA) where: Base-Base interactions energy: -339.053 where: short stacking energy: -141.741 Base-Backbone interact. energy: 0.810 local terms energy: -147.771477 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -39.131 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -442.958160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.958160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.958160 (E_RNA) where: Base-Base interactions energy: -295.733 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.058 local terms energy: -147.167108 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -43.743 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -436.640551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.640551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.640551 (E_RNA) where: Base-Base interactions energy: -309.426 where: short stacking energy: -125.544 Base-Backbone interact. energy: 1.252 local terms energy: -128.467101 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -26.268 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -360.195082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.195082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.195082 (E_RNA) where: Base-Base interactions energy: -239.630 where: short stacking energy: -119.218 Base-Backbone interact. energy: 0.580 local terms energy: -121.145051 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -305.190878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.190878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.190878 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.542 local terms energy: -109.936621 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -243.729002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.729002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.729002 (E_RNA) where: Base-Base interactions energy: -136.207 where: short stacking energy: -77.412 Base-Backbone interact. energy: -0.108 local terms energy: -107.414138 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -18.871 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: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -204.597430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.597430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.597430 (E_RNA) where: Base-Base interactions energy: -108.677 where: short stacking energy: -63.260 Base-Backbone interact. energy: -1.368 local terms energy: -94.553183 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -10.617 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -216.166782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.166782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.166782 (E_RNA) where: Base-Base interactions energy: -114.427 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.465 local terms energy: -101.274018 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -130.589968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.589968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.589968 (E_RNA) where: Base-Base interactions energy: -60.530 where: short stacking energy: -51.991 Base-Backbone interact. energy: -0.514 local terms energy: -69.546075 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -10.124 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -488.524473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.524473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.524473 (E_RNA) where: Base-Base interactions energy: -343.076 where: short stacking energy: -140.029 Base-Backbone interact. energy: -1.606 local terms energy: -143.842529 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -447.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.865002 (E_RNA) where: Base-Base interactions energy: -299.999 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.185 local terms energy: -147.681053 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -433.494445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.494445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.494445 (E_RNA) where: Base-Base interactions energy: -304.779 where: short stacking energy: -114.180 Base-Backbone interact. energy: 0.444 local terms energy: -129.159803 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -428.435482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.435482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.435482 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.233 local terms energy: -133.343195 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -38.001 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -350.828307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.828307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.828307 (E_RNA) where: Base-Base interactions energy: -224.350 where: short stacking energy: -110.885 Base-Backbone interact. energy: 0.182 local terms energy: -126.660784 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -306.672095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.672095 (E_RNA) where: Base-Base interactions energy: -188.733 where: short stacking energy: -93.215 Base-Backbone interact. energy: -0.250 local terms energy: -117.689213 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -25.552 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: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -240.156549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.156549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.156549 (E_RNA) where: Base-Base interactions energy: -134.085 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.588 local terms energy: -105.484258 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -281.210540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.210540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.210540 (E_RNA) where: Base-Base interactions energy: -174.214 where: short stacking energy: -91.107 Base-Backbone interact. energy: -0.148 local terms energy: -106.848946 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -22.618 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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -229.474039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.474039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.474039 (E_RNA) where: Base-Base interactions energy: -138.853 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.470 local terms energy: -90.150744 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -7.162 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -122.581390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.581390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.581390 (E_RNA) where: Base-Base interactions energy: -41.871 where: short stacking energy: -42.397 Base-Backbone interact. energy: 1.488 local terms energy: -82.198340 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -487.418265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.418265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.418265 (E_RNA) where: Base-Base interactions energy: -347.081 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.013 local terms energy: -140.324181 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -446.302250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.302250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.302250 (E_RNA) where: Base-Base interactions energy: -306.964 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.486 local terms energy: -138.852436 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -448.945898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.945898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.945898 (E_RNA) where: Base-Base interactions energy: -301.411 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.034 local terms energy: -147.500928 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -439.330377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.330377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.330377 (E_RNA) where: Base-Base interactions energy: -295.536 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.079 local terms energy: -143.714939 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -368.170982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.170982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.170982 (E_RNA) where: Base-Base interactions energy: -233.952 where: short stacking energy: -121.287 Base-Backbone interact. energy: -0.206 local terms energy: -134.013210 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -18.840 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: 123 Temperature: 1.150000 Total energy: -317.382905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.382905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.382905 (E_RNA) where: Base-Base interactions energy: -199.071 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.138 local terms energy: -118.173737 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -24.740 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -252.493053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.493053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.493053 (E_RNA) where: Base-Base interactions energy: -146.499 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.165 local terms energy: -105.828974 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.708 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -276.698079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.698079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.698079 (E_RNA) where: Base-Base interactions energy: -179.162 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.378 local terms energy: -97.158336 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -8.116 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -224.880401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.880401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.880401 (E_RNA) where: Base-Base interactions energy: -139.523 where: short stacking energy: -57.461 Base-Backbone interact. energy: -1.451 local terms energy: -83.906587 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -9.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -130.312011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.312011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.312011 (E_RNA) where: Base-Base interactions energy: -45.387 where: short stacking energy: -35.377 Base-Backbone interact. energy: -0.374 local terms energy: -84.551315 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -494.271547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.271547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.271547 (E_RNA) where: Base-Base interactions energy: -348.274 where: short stacking energy: -144.006 Base-Backbone interact. energy: -1.096 local terms energy: -144.901409 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -461.359844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.359844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.359844 (E_RNA) where: Base-Base interactions energy: -322.284 where: short stacking energy: -127.873 Base-Backbone interact. energy: -0.767 local terms energy: -138.309025 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -446.620499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.620499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.620499 (E_RNA) where: Base-Base interactions energy: -302.351 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.006 local terms energy: -144.263146 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -438.844450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.844450 (E_RNA) where: Base-Base interactions energy: -295.714 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.525 local terms energy: -142.605520 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -38.470 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -368.902638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.902638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.902638 (E_RNA) where: Base-Base interactions energy: -240.556 where: short stacking energy: -127.798 Base-Backbone interact. energy: 0.074 local terms energy: -128.420371 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -325.290941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.290941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.290941 (E_RNA) where: Base-Base interactions energy: -207.049 where: short stacking energy: -104.355 Base-Backbone interact. energy: 0.019 local terms energy: -118.261379 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -294.131676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.131676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.131676 (E_RNA) where: Base-Base interactions energy: -188.829 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.860 local terms energy: -104.443380 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -21.904 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -234.128517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.128517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.128517 (E_RNA) where: Base-Base interactions energy: -150.541 where: short stacking energy: -83.745 Base-Backbone interact. energy: 2.824 local terms energy: -86.410685 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -11.301 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -215.089470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.089470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.089470 (E_RNA) where: Base-Base interactions energy: -133.653 where: short stacking energy: -63.372 Base-Backbone interact. energy: 0.842 local terms energy: -82.278673 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -122.251172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.251172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.251172 (E_RNA) where: Base-Base interactions energy: -40.380 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.500 local terms energy: -81.370747 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -5.993 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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -482.967329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.967329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967329 (E_RNA) where: Base-Base interactions energy: -338.196 where: short stacking energy: -132.156 Base-Backbone interact. energy: -0.056 local terms energy: -144.715516 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -457.598068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.598068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.598068 (E_RNA) where: Base-Base interactions energy: -317.136 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.615 local terms energy: -139.846648 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -33.830 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -441.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.669561 (E_RNA) where: Base-Base interactions energy: -300.180 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.305 local terms energy: -141.185007 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -371.610647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.610647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.610647 (E_RNA) where: Base-Base interactions energy: -229.556 where: short stacking energy: -117.745 Base-Backbone interact. energy: -0.523 local terms energy: -141.531665 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -429.546788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.546788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.546788 (E_RNA) where: Base-Base interactions energy: -286.448 where: short stacking energy: -133.364 Base-Backbone interact. energy: 0.266 local terms energy: -143.365132 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -321.840584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.840584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.840584 (E_RNA) where: Base-Base interactions energy: -191.296 where: short stacking energy: -92.166 Base-Backbone interact. energy: -0.497 local terms energy: -130.047930 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -21.979 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -301.215314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.215314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.215314 (E_RNA) where: Base-Base interactions energy: -187.599 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.434 local terms energy: -113.182451 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -229.968256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.968256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.968256 (E_RNA) where: Base-Base interactions energy: -137.815 where: short stacking energy: -62.675 Base-Backbone interact. energy: 0.383 local terms energy: -92.536027 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -16.746 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: 125 Temperature: 1.300000 Total energy: -244.219536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.219536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.219536 (E_RNA) where: Base-Base interactions energy: -158.938 where: short stacking energy: -68.010 Base-Backbone interact. energy: -0.194 local terms energy: -85.087139 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -119.743952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.743952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.743952 (E_RNA) where: Base-Base interactions energy: -35.966 where: short stacking energy: -31.475 Base-Backbone interact. energy: 0.429 local terms energy: -84.207567 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -10.571 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: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -476.495141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.495141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.495141 (E_RNA) where: Base-Base interactions energy: -331.267 where: short stacking energy: -132.885 Base-Backbone interact. energy: -0.880 local terms energy: -144.348123 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -449.366838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.366838 (E_RNA) where: Base-Base interactions energy: -317.877 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.732 local terms energy: -130.758013 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -434.105077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.105077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.105077 (E_RNA) where: Base-Base interactions energy: -290.947 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.106 local terms energy: -143.051959 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -371.261817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.261817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.261817 (E_RNA) where: Base-Base interactions energy: -238.092 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.244 local terms energy: -132.926305 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -32.463 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -420.301887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.301887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.301887 (E_RNA) where: Base-Base interactions energy: -292.537 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.486 local terms energy: -127.278424 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -322.967055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.967055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.967055 (E_RNA) where: Base-Base interactions energy: -204.171 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.291 local terms energy: -118.504525 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.580 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: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -247.285046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.285046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.285046 (E_RNA) where: Base-Base interactions energy: -153.925 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.301 local terms energy: -93.058882 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -273.312855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.312855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.312855 (E_RNA) where: Base-Base interactions energy: -181.257 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.942 local terms energy: -91.114065 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -15.655 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -284.142796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.142796 (E_RNA) where: Base-Base interactions energy: -175.388 where: short stacking energy: -85.161 Base-Backbone interact. energy: 1.267 local terms energy: -110.022552 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -136.985113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.985113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.985113 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -34.472 Base-Backbone interact. energy: 0.614 local terms energy: -83.557953 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: 5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -486.191516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.191516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.191516 (E_RNA) where: Base-Base interactions energy: -339.660 where: short stacking energy: -140.767 Base-Backbone interact. energy: 2.619 local terms energy: -149.150021 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -451.409398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.409398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.409398 (E_RNA) where: Base-Base interactions energy: -314.694 where: short stacking energy: -131.510 Base-Backbone interact. energy: -1.090 local terms energy: -135.626335 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -444.326727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.326727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.326727 (E_RNA) where: Base-Base interactions energy: -299.772 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.090 local terms energy: -144.465528 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -418.281150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.281150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.281150 (E_RNA) where: Base-Base interactions energy: -287.841 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.161 local terms energy: -130.278941 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -364.994674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.994674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.994674 (E_RNA) where: Base-Base interactions energy: -229.783 where: short stacking energy: -117.237 Base-Backbone interact. energy: 2.675 local terms energy: -137.886700 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -322.170594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.170594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.170594 (E_RNA) where: Base-Base interactions energy: -215.781 where: short stacking energy: -95.538 Base-Backbone interact. energy: 0.491 local terms energy: -106.879898 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -4.747 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -279.448306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.448306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.448306 (E_RNA) where: Base-Base interactions energy: -180.845 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.507 local terms energy: -98.096341 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -270.501988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.501988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.501988 (E_RNA) where: Base-Base interactions energy: -172.619 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.732 local terms energy: -97.150693 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -202.780835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.780835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.780835 (E_RNA) where: Base-Base interactions energy: -112.435 where: short stacking energy: -64.202 Base-Backbone interact. energy: -0.415 local terms energy: -89.930564 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -133.563620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.563620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.563620 (E_RNA) where: Base-Base interactions energy: -54.759 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.142 local terms energy: -78.662154 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -470.822509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.822509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.822509 (E_RNA) where: Base-Base interactions energy: -339.615 where: short stacking energy: -136.571 Base-Backbone interact. energy: 0.326 local terms energy: -131.532791 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -472.524804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.524804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.524804 (E_RNA) where: Base-Base interactions energy: -325.864 where: short stacking energy: -127.035 Base-Backbone interact. energy: -1.095 local terms energy: -145.565138 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -428.871148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.871148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.871148 (E_RNA) where: Base-Base interactions energy: -286.369 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.023 local terms energy: -142.479032 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -39.766 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -449.756217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.756217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.756217 (E_RNA) where: Base-Base interactions energy: -293.899 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.058 local terms energy: -155.799239 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -351.143766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.143766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.143766 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.504 local terms energy: -123.039098 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -310.732470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.732470 (E_RNA) where: Base-Base interactions energy: -191.849 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.107 local terms energy: -118.776533 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -335.658849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.658849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.658849 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -111.052 Base-Backbone interact. energy: -0.157 local terms energy: -126.561206 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -266.803350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.803350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.803350 (E_RNA) where: Base-Base interactions energy: -166.665 where: short stacking energy: -83.606 Base-Backbone interact. energy: 2.724 local terms energy: -102.862380 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -193.840928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.840928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.840928 (E_RNA) where: Base-Base interactions energy: -97.033 where: short stacking energy: -54.863 Base-Backbone interact. energy: 0.232 local terms energy: -97.040070 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -5.135 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -130.806657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.806657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.806657 (E_RNA) where: Base-Base interactions energy: -52.789 where: short stacking energy: -40.876 Base-Backbone interact. energy: -0.568 local terms energy: -77.449786 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -479.101810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101810 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.992 local terms energy: -141.199801 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -32.528 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: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -472.916338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.916338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.916338 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.851 local terms energy: -142.346936 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -23.033 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -436.976503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.976503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.976503 (E_RNA) where: Base-Base interactions energy: -294.412 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.139 local terms energy: -142.426252 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -425.615268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.615268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.615268 (E_RNA) where: Base-Base interactions energy: -295.924 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.074 local terms energy: -129.616552 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -368.050469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.050469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.050469 (E_RNA) where: Base-Base interactions energy: -243.097 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.423 local terms energy: -124.530363 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -31.328 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -336.896277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.896277 (E_RNA) where: Base-Base interactions energy: -213.479 where: short stacking energy: -106.413 Base-Backbone interact. energy: 0.239 local terms energy: -123.655550 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -278.860894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.860894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.860894 (E_RNA) where: Base-Base interactions energy: -177.173 where: short stacking energy: -84.592 Base-Backbone interact. energy: -0.226 local terms energy: -101.461405 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -217.783774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.783774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.783774 (E_RNA) where: Base-Base interactions energy: -118.750 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.262 local terms energy: -98.771735 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -244.255841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.255841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.255841 (E_RNA) where: Base-Base interactions energy: -150.520 where: short stacking energy: -80.678 Base-Backbone interact. energy: 0.382 local terms energy: -94.117356 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -137.477827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.477827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.477827 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -46.585 Base-Backbone interact. energy: 0.657 local terms energy: -88.586503 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -4.034 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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -467.978790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.978790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.978790 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.619 local terms energy: -129.815581 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -476.756556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.756556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.756556 (E_RNA) where: Base-Base interactions energy: -328.221 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.290 local terms energy: -148.245414 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -451.825980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.825980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.825980 (E_RNA) where: Base-Base interactions energy: -292.039 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.042 local terms energy: -159.744532 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.150 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -449.747463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.747463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.747463 (E_RNA) where: Base-Base interactions energy: -305.770 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.093 local terms energy: -143.884913 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.709 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -286.160143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.160143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.160143 (E_RNA) where: Base-Base interactions energy: -175.955 where: short stacking energy: -88.121 Base-Backbone interact. energy: -0.331 local terms energy: -109.874123 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -19.486 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -348.160264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.160264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.160264 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.063 local terms energy: -121.581227 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -296.461061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.461061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.461061 (E_RNA) where: Base-Base interactions energy: -199.011 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.223 local terms energy: -97.227766 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -19.570 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -221.104709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.104709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.104709 (E_RNA) where: Base-Base interactions energy: -123.137 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.980 local terms energy: -96.987729 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -201.406639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.406639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.406639 (E_RNA) where: Base-Base interactions energy: -128.854 where: short stacking energy: -56.863 Base-Backbone interact. energy: -0.684 local terms energy: -71.869113 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -2.733 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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -147.475044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.475044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.475044 (E_RNA) where: Base-Base interactions energy: -66.204 where: short stacking energy: -30.195 Base-Backbone interact. energy: 0.239 local terms energy: -81.509691 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.231 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -447.335678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.335678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335678 (E_RNA) where: Base-Base interactions energy: -310.159 where: short stacking energy: -131.547 Base-Backbone interact. energy: 0.599 local terms energy: -137.776354 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -473.467138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.467138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.467138 (E_RNA) where: Base-Base interactions energy: -338.674 where: short stacking energy: -141.386 Base-Backbone interact. energy: 0.111 local terms energy: -134.904796 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -442.188581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.188581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.188581 (E_RNA) where: Base-Base interactions energy: -296.959 where: short stacking energy: -130.748 Base-Backbone interact. energy: 0.458 local terms energy: -145.687291 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -440.987249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.987249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.987249 (E_RNA) where: Base-Base interactions energy: -301.755 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.648 local terms energy: -138.583653 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -314.661158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.661158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.661158 (E_RNA) where: Base-Base interactions energy: -208.119 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.119 local terms energy: -106.423723 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -352.262278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.262278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.262278 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.777 local terms energy: -118.466844 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -284.341726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.341726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.341726 (E_RNA) where: Base-Base interactions energy: -186.564 where: short stacking energy: -77.626 Base-Backbone interact. energy: -0.265 local terms energy: -97.512066 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -260.331075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.331075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.331075 (E_RNA) where: Base-Base interactions energy: -159.433 where: short stacking energy: -75.824 Base-Backbone interact. energy: 2.647 local terms energy: -103.545692 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -204.876164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.876164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.876164 (E_RNA) where: Base-Base interactions energy: -117.558 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.692 local terms energy: -86.626696 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -168.329195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.329195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.329195 (E_RNA) where: Base-Base interactions energy: -82.733 where: short stacking energy: -42.332 Base-Backbone interact. energy: -0.007 local terms energy: -85.589637 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -482.848699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.848699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.848699 (E_RNA) where: Base-Base interactions energy: -337.120 where: short stacking energy: -143.072 Base-Backbone interact. energy: 0.347 local terms energy: -146.075995 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -459.722017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.722017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.722017 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.562 local terms energy: -135.613605 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -451.433734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.433734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.433734 (E_RNA) where: Base-Base interactions energy: -305.335 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.119 local terms energy: -145.979820 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -42.792 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -425.913061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.913061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.913061 (E_RNA) where: Base-Base interactions energy: -283.728 where: short stacking energy: -126.520 Base-Backbone interact. energy: -0.181 local terms energy: -142.004634 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -361.497792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.497792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.497792 (E_RNA) where: Base-Base interactions energy: -229.599 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.223 local terms energy: -131.676497 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -26.098 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -286.552928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.552928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.552928 (E_RNA) where: Base-Base interactions energy: -172.351 where: short stacking energy: -102.464 Base-Backbone interact. energy: -0.571 local terms energy: -113.630826 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -22.866 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -280.637681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.637681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.637681 (E_RNA) where: Base-Base interactions energy: -169.085 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.353 local terms energy: -111.199911 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -14.563 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -242.760928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.760928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.760928 (E_RNA) where: Base-Base interactions energy: -142.568 where: short stacking energy: -73.498 Base-Backbone interact. energy: -1.128 local terms energy: -99.065679 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -22.085 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -204.348555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.348555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.348555 (E_RNA) where: Base-Base interactions energy: -116.168 where: short stacking energy: -71.773 Base-Backbone interact. energy: -1.109 local terms energy: -87.071909 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -141.760720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.760720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.760720 (E_RNA) where: Base-Base interactions energy: -61.195 where: short stacking energy: -38.061 Base-Backbone interact. energy: 1.518 local terms energy: -82.083807 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -17.185 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: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -477.516536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.516536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.516536 (E_RNA) where: Base-Base interactions energy: -326.990 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.860 local terms energy: -149.666672 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.989 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -445.865752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.865752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.865752 (E_RNA) where: Base-Base interactions energy: -310.404 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.510 local terms energy: -134.952356 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -450.212952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.212952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.212952 (E_RNA) where: Base-Base interactions energy: -320.338 where: short stacking energy: -121.326 Base-Backbone interact. energy: -1.184 local terms energy: -128.690903 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -425.451231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.451231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.451231 (E_RNA) where: Base-Base interactions energy: -290.541 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.009 local terms energy: -134.901791 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -330.024214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.024214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.024214 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.119 local terms energy: -121.994443 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -334.699135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.699135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.699135 (E_RNA) where: Base-Base interactions energy: -209.090 where: short stacking energy: -87.987 Base-Backbone interact. energy: -0.745 local terms energy: -124.863875 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -24.543 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -274.047982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.047982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.047982 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -88.609 Base-Backbone interact. energy: -0.057 local terms energy: -107.316383 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -18.141 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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -242.412890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.412890 (E_RNA) where: Base-Base interactions energy: -141.853 where: short stacking energy: -81.989 Base-Backbone interact. energy: -0.591 local terms energy: -99.968638 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -12.779 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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -211.654347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.654347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654347 (E_RNA) where: Base-Base interactions energy: -123.784 where: short stacking energy: -60.441 Base-Backbone interact. energy: -0.255 local terms energy: -87.614977 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -6.487 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -132.836323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.836323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.836323 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -48.565 Base-Backbone interact. energy: 1.171 local terms energy: -71.642855 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -0.237 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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -456.466863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.466863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466863 (E_RNA) where: Base-Base interactions energy: -311.528 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.031 local terms energy: -144.907935 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -484.493791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.493791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493791 (E_RNA) where: Base-Base interactions energy: -338.744 where: short stacking energy: -135.559 Base-Backbone interact. energy: -1.521 local terms energy: -144.228854 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -449.421997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.421997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.421997 (E_RNA) where: Base-Base interactions energy: -320.334 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.556 local terms energy: -128.531992 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -426.820197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.820197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.820197 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.168 local terms energy: -134.271924 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -361.698328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.698328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.698328 (E_RNA) where: Base-Base interactions energy: -241.783 where: short stacking energy: -102.909 Base-Backbone interact. energy: -0.531 local terms energy: -119.384823 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -341.282715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.282715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.282715 (E_RNA) where: Base-Base interactions energy: -219.017 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.117 local terms energy: -122.148989 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -31.072 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -280.045228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.045228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.045228 (E_RNA) where: Base-Base interactions energy: -163.097 where: short stacking energy: -73.482 Base-Backbone interact. energy: -0.896 local terms energy: -116.052320 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -18.173 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -241.162089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.162089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.162089 (E_RNA) where: Base-Base interactions energy: -143.681 where: short stacking energy: -82.538 Base-Backbone interact. energy: -0.028 local terms energy: -97.453615 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -223.025449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.025449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.025449 (E_RNA) where: Base-Base interactions energy: -124.042 where: short stacking energy: -68.822 Base-Backbone interact. energy: -1.362 local terms energy: -97.621125 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -131.193931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.193931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.193931 (E_RNA) where: Base-Base interactions energy: -56.171 where: short stacking energy: -41.515 Base-Backbone interact. energy: 0.579 local terms energy: -75.602614 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -471.370473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.370473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.370473 (E_RNA) where: Base-Base interactions energy: -317.355 where: short stacking energy: -150.383 Base-Backbone interact. energy: -1.729 local terms energy: -152.286677 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -43.106 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: 135 Temperature: 0.950000 Total energy: -476.379318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.379318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379318 (E_RNA) where: Base-Base interactions energy: -338.391 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.401 local terms energy: -137.587412 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.842 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -446.390191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.390191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.390191 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -125.964 Base-Backbone interact. energy: -1.184 local terms energy: -123.723160 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -420.306930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.306930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.306930 (E_RNA) where: Base-Base interactions energy: -278.249 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.434 local terms energy: -141.623486 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -359.548405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.548405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.548405 (E_RNA) where: Base-Base interactions energy: -238.237 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.115 local terms energy: -121.196506 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -23.923 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -328.610838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.610838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.610838 (E_RNA) where: Base-Base interactions energy: -217.037 where: short stacking energy: -100.124 Base-Backbone interact. energy: 0.507 local terms energy: -112.080489 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -14.069 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -257.892910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.892910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.892910 (E_RNA) where: Base-Base interactions energy: -154.709 where: short stacking energy: -72.828 Base-Backbone interact. energy: -0.900 local terms energy: -102.283845 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -219.652281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.652281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.652281 (E_RNA) where: Base-Base interactions energy: -131.139 where: short stacking energy: -61.953 Base-Backbone interact. energy: 0.521 local terms energy: -89.034674 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -183.116859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.116859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.116859 (E_RNA) where: Base-Base interactions energy: -91.012 where: short stacking energy: -48.361 Base-Backbone interact. energy: -0.847 local terms energy: -91.257980 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -138.639297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.639297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.639297 (E_RNA) where: Base-Base interactions energy: -51.532 where: short stacking energy: -42.160 Base-Backbone interact. energy: -0.192 local terms energy: -86.915442 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -486.381053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381053 (E_RNA) where: Base-Base interactions energy: -342.075 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.137 local terms energy: -144.168701 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -460.360169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.360169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.360169 (E_RNA) where: Base-Base interactions energy: -311.525 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.051 local terms energy: -148.784500 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -45.321 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -439.068241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.068241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.068241 (E_RNA) where: Base-Base interactions energy: -286.737 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.731 local terms energy: -151.600456 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -433.341666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.341666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.341666 (E_RNA) where: Base-Base interactions energy: -307.391 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.606 local terms energy: -125.344800 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -326.676215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.676215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.676215 (E_RNA) where: Base-Base interactions energy: -209.788 where: short stacking energy: -93.846 Base-Backbone interact. energy: -0.211 local terms energy: -116.677959 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -20.491 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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -337.113949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.113949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.113949 (E_RNA) where: Base-Base interactions energy: -228.318 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.135 local terms energy: -108.661406 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -244.886814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.886814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.886814 (E_RNA) where: Base-Base interactions energy: -144.507 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.319 local terms energy: -100.060893 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -254.874524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.874524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.874524 (E_RNA) where: Base-Base interactions energy: -153.208 where: short stacking energy: -61.829 Base-Backbone interact. energy: -0.329 local terms energy: -101.337792 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -146.233747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.233747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.233747 (E_RNA) where: Base-Base interactions energy: -54.760 where: short stacking energy: -42.173 Base-Backbone interact. energy: 0.003 local terms energy: -91.476854 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -11.490 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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -148.715997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.715997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.715997 (E_RNA) where: Base-Base interactions energy: -47.704 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.238 local terms energy: -100.773845 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -16.604 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: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -484.123509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.123509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.123509 (E_RNA) where: Base-Base interactions energy: -340.861 where: short stacking energy: -132.621 Base-Backbone interact. energy: -0.687 local terms energy: -142.575059 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -447.622842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.622842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.622842 (E_RNA) where: Base-Base interactions energy: -308.216 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.005 local terms energy: -139.402065 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -441.074624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.074624 (E_RNA) where: Base-Base interactions energy: -295.435 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.033 local terms energy: -145.607052 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -437.945904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.945904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.945904 (E_RNA) where: Base-Base interactions energy: -311.850 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.424 local terms energy: -125.671860 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -381.322602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.322602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.322602 (E_RNA) where: Base-Base interactions energy: -256.325 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.396 local terms energy: -124.601452 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -337.128141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.128141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.128141 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.221 local terms energy: -110.042619 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -16.996 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: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -257.672298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.672298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.672298 (E_RNA) where: Base-Base interactions energy: -146.295 where: short stacking energy: -81.316 Base-Backbone interact. energy: 2.316 local terms energy: -113.693704 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -237.976154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.976154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.976154 (E_RNA) where: Base-Base interactions energy: -146.409 where: short stacking energy: -69.571 Base-Backbone interact. energy: -0.530 local terms energy: -91.036403 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -11.732 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: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -147.197419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.197419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.197419 (E_RNA) where: Base-Base interactions energy: -67.565 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.408 local terms energy: -79.223586 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -136.964862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.964862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.964862 (E_RNA) where: Base-Base interactions energy: -71.968 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.191 local terms energy: -64.805297 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -8.296 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -487.171169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.171169 (E_RNA) where: Base-Base interactions energy: -349.580 where: short stacking energy: -141.661 Base-Backbone interact. energy: 0.144 local terms energy: -137.734949 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -39.219 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -455.861411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.861411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.861411 (E_RNA) where: Base-Base interactions energy: -316.134 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.053 local terms energy: -139.674118 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -439.108409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.108409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.108409 (E_RNA) where: Base-Base interactions energy: -313.917 where: short stacking energy: -126.080 Base-Backbone interact. energy: 2.895 local terms energy: -128.086644 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -26.808 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: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -429.560437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.560437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.560437 (E_RNA) where: Base-Base interactions energy: -293.381 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.059 local terms energy: -136.120944 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.737 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -406.420446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.420446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.420446 (E_RNA) where: Base-Base interactions energy: -277.371 where: short stacking energy: -121.726 Base-Backbone interact. energy: 0.168 local terms energy: -129.217801 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -322.393323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.393323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.393323 (E_RNA) where: Base-Base interactions energy: -202.900 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.084 local terms energy: -119.409085 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -269.626543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.626543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.626543 (E_RNA) where: Base-Base interactions energy: -159.579 where: short stacking energy: -92.871 Base-Backbone interact. energy: 0.088 local terms energy: -110.135781 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -19.538 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: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -229.200322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.200322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.200322 (E_RNA) where: Base-Base interactions energy: -132.241 where: short stacking energy: -50.083 Base-Backbone interact. energy: -1.416 local terms energy: -95.543811 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -157.107707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.107707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.107707 (E_RNA) where: Base-Base interactions energy: -71.354 where: short stacking energy: -48.081 Base-Backbone interact. energy: 0.765 local terms energy: -86.519466 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -133.684096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.684096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.684096 (E_RNA) where: Base-Base interactions energy: -52.078 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.151 local terms energy: -81.454728 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -473.838209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.838209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.838209 (E_RNA) where: Base-Base interactions energy: -333.781 where: short stacking energy: -129.418 Base-Backbone interact. energy: -1.130 local terms energy: -138.927125 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -36.611 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -460.331558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.331558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.331558 (E_RNA) where: Base-Base interactions energy: -307.867 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.267 local terms energy: -152.197754 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -443.220561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.220561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.220561 (E_RNA) where: Base-Base interactions energy: -323.951 where: short stacking energy: -129.686 Base-Backbone interact. energy: -1.084 local terms energy: -118.185490 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -24.333 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -435.289031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.289031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.289031 (E_RNA) where: Base-Base interactions energy: -292.082 where: short stacking energy: -130.318 Base-Backbone interact. energy: -0.710 local terms energy: -142.497040 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -414.505277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.505277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.505277 (E_RNA) where: Base-Base interactions energy: -278.862 where: short stacking energy: -115.425 Base-Backbone interact. energy: 1.916 local terms energy: -137.559144 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.418 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -328.949211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.949211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949211 (E_RNA) where: Base-Base interactions energy: -203.348 where: short stacking energy: -106.295 Base-Backbone interact. energy: 0.994 local terms energy: -126.595538 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -28.532 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -233.164851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.164851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.164851 (E_RNA) where: Base-Base interactions energy: -130.399 where: short stacking energy: -63.810 Base-Backbone interact. energy: -2.430 local terms energy: -100.336208 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -235.668075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.668075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.668075 (E_RNA) where: Base-Base interactions energy: -122.773 where: short stacking energy: -71.385 Base-Backbone interact. energy: -0.581 local terms energy: -112.313239 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -136.471602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.471602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.471602 (E_RNA) where: Base-Base interactions energy: -43.412 where: short stacking energy: -28.825 Base-Backbone interact. energy: 0.685 local terms energy: -93.744479 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -131.099993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.099993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.099993 (E_RNA) where: Base-Base interactions energy: -56.739 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.566 local terms energy: -73.794878 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: 1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -454.765753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.765753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.765753 (E_RNA) where: Base-Base interactions energy: -297.424 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.242 local terms energy: -157.100163 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -46.472 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -475.452342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.452342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452342 (E_RNA) where: Base-Base interactions energy: -341.982 where: short stacking energy: -144.079 Base-Backbone interact. energy: 2.428 local terms energy: -135.898510 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -432.252227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.252227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.252227 (E_RNA) where: Base-Base interactions energy: -285.877 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.752 local terms energy: -145.623889 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -42.199 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -436.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.704537 (E_RNA) where: Base-Base interactions energy: -306.640 where: short stacking energy: -109.439 Base-Backbone interact. energy: 0.104 local terms energy: -130.168237 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -22.465 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -416.987769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.987769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.987769 (E_RNA) where: Base-Base interactions energy: -282.195 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.181 local terms energy: -134.612053 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -31.314 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -318.176904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.176904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.176904 (E_RNA) where: Base-Base interactions energy: -205.618 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.498 local terms energy: -112.061157 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -274.921365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.921365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.921365 (E_RNA) where: Base-Base interactions energy: -164.799 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.195 local terms energy: -109.926829 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -244.201889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.201889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.201889 (E_RNA) where: Base-Base interactions energy: -139.975 where: short stacking energy: -71.150 Base-Backbone interact. energy: 2.241 local terms energy: -106.467685 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -136.723500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.723500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.723500 (E_RNA) where: Base-Base interactions energy: -56.189 where: short stacking energy: -43.403 Base-Backbone interact. energy: -0.204 local terms energy: -80.331208 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -123.651074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.651074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.651074 (E_RNA) where: Base-Base interactions energy: -52.594 where: short stacking energy: -32.650 Base-Backbone interact. energy: -0.623 local terms energy: -70.434789 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: 7.554 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -461.274017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.274017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.274017 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.081 local terms energy: -156.842674 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.250 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -473.207443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.207443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.207443 (E_RNA) where: Base-Base interactions energy: -321.593 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.695 local terms energy: -150.919234 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -446.951295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.951295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.951295 (E_RNA) where: Base-Base interactions energy: -293.168 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.012 local terms energy: -153.770703 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -415.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.025208 (E_RNA) where: Base-Base interactions energy: -290.351 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.586 local terms energy: -124.088558 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -430.782858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.782858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.782858 (E_RNA) where: Base-Base interactions energy: -301.556 where: short stacking energy: -105.149 Base-Backbone interact. energy: -0.230 local terms energy: -128.996886 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -21.880 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -321.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.200361 (E_RNA) where: Base-Base interactions energy: -206.835 where: short stacking energy: -88.698 Base-Backbone interact. energy: -0.889 local terms energy: -113.476652 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -278.477185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.477185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.477185 (E_RNA) where: Base-Base interactions energy: -176.231 where: short stacking energy: -88.393 Base-Backbone interact. energy: 1.066 local terms energy: -103.312360 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -17.437 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -243.718684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.718684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.718684 (E_RNA) where: Base-Base interactions energy: -132.893 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.128 local terms energy: -110.697950 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -152.231779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.231779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.231779 (E_RNA) where: Base-Base interactions energy: -66.015 where: short stacking energy: -41.334 Base-Backbone interact. energy: -0.419 local terms energy: -85.797616 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -1.514 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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -130.115666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.115666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.115666 (E_RNA) where: Base-Base interactions energy: -49.529 where: short stacking energy: -37.288 Base-Backbone interact. energy: 3.757 local terms energy: -84.344041 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: 0.688 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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -483.225183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.225183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.225183 (E_RNA) where: Base-Base interactions energy: -335.763 where: short stacking energy: -138.197 Base-Backbone interact. energy: 0.650 local terms energy: -148.112072 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -39.006 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -468.891101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.891101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.891101 (E_RNA) where: Base-Base interactions energy: -312.796 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.293 local terms energy: -155.801614 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -447.925461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.925461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.925461 (E_RNA) where: Base-Base interactions energy: -309.246 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.414 local terms energy: -138.266263 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -36.049 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: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -426.600200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.600200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.600200 (E_RNA) where: Base-Base interactions energy: -287.396 where: short stacking energy: -127.248 Base-Backbone interact. energy: -0.147 local terms energy: -139.057673 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -425.838830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.838830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.838830 (E_RNA) where: Base-Base interactions energy: -305.623 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.605 local terms energy: -119.611232 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -22.080 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -322.698653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.698653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.698653 (E_RNA) where: Base-Base interactions energy: -218.991 where: short stacking energy: -111.895 Base-Backbone interact. energy: -0.335 local terms energy: -103.372515 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -26.881 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -270.014954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.014954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.014954 (E_RNA) where: Base-Base interactions energy: -146.473 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.059 local terms energy: -123.482655 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -228.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.008494 (E_RNA) where: Base-Base interactions energy: -121.571 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.349 local terms energy: -106.088544 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -137.608161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.608161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.608161 (E_RNA) where: Base-Base interactions energy: -64.882 where: short stacking energy: -48.989 Base-Backbone interact. energy: -0.457 local terms energy: -72.269790 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -123.658108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.658108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.658108 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -43.961 Base-Backbone interact. energy: 0.154 local terms energy: -79.609990 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -493.766797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.766797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.766797 (E_RNA) where: Base-Base interactions energy: -342.614 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.375 local terms energy: -150.777840 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -445.970701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.970701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.970701 (E_RNA) where: Base-Base interactions energy: -305.618 where: short stacking energy: -131.454 Base-Backbone interact. energy: -0.867 local terms energy: -139.485920 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -37.775 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -435.859727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.859727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.859727 (E_RNA) where: Base-Base interactions energy: -289.913 where: short stacking energy: -129.712 Base-Backbone interact. energy: -1.838 local terms energy: -144.109047 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -428.212010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.212010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.212010 (E_RNA) where: Base-Base interactions energy: -283.820 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.759 local terms energy: -143.632406 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -417.802547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.802547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.802547 (E_RNA) where: Base-Base interactions energy: -282.710 where: short stacking energy: -90.056 Base-Backbone interact. energy: -3.256 local terms energy: -131.836068 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -23.244 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -287.936667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.936667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.936667 (E_RNA) where: Base-Base interactions energy: -171.871 where: short stacking energy: -96.846 Base-Backbone interact. energy: -1.270 local terms energy: -114.795402 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -20.042 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: 143 Temperature: 1.200000 Total energy: -273.679532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.679532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.679532 (E_RNA) where: Base-Base interactions energy: -168.147 where: short stacking energy: -106.509 Base-Backbone interact. energy: 4.714 local terms energy: -110.246035 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -23.625 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -223.588587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.588587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.588587 (E_RNA) where: Base-Base interactions energy: -125.434 where: short stacking energy: -63.612 Base-Backbone interact. energy: 0.340 local terms energy: -98.494713 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -149.967371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.967371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.967371 (E_RNA) where: Base-Base interactions energy: -54.389 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.263 local terms energy: -95.314807 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -132.792544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.792544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.792544 (E_RNA) where: Base-Base interactions energy: -40.833 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.231 local terms energy: -91.728422 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -485.801372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.801372 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.002 local terms energy: -141.756410 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -447.042787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.042787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.042787 (E_RNA) where: Base-Base interactions energy: -307.734 where: short stacking energy: -133.536 Base-Backbone interact. energy: -1.005 local terms energy: -138.303970 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -447.811735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.811735 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.015 local terms energy: -143.856626 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -430.357994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.357994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.357994 (E_RNA) where: Base-Base interactions energy: -293.338 where: short stacking energy: -135.838 Base-Backbone interact. energy: 1.242 local terms energy: -138.262169 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -402.140695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.140695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.140695 (E_RNA) where: Base-Base interactions energy: -291.408 where: short stacking energy: -96.127 Base-Backbone interact. energy: 0.240 local terms energy: -110.972327 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -312.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.414050 (E_RNA) where: Base-Base interactions energy: -187.305 where: short stacking energy: -106.995 Base-Backbone interact. energy: -1.375 local terms energy: -123.734027 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -32.212 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -241.901834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.901834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.901834 (E_RNA) where: Base-Base interactions energy: -140.356 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.307 local terms energy: -101.238469 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -17.528 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -227.624231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.624231 (E_RNA) where: Base-Base interactions energy: -129.683 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.227 local terms energy: -97.714192 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -140.076848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.076848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.076848 (E_RNA) where: Base-Base interactions energy: -56.157 where: short stacking energy: -55.573 Base-Backbone interact. energy: 1.268 local terms energy: -85.188204 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -137.363717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.363717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.363717 (E_RNA) where: Base-Base interactions energy: -58.007 where: short stacking energy: -58.007 Base-Backbone interact. energy: -0.321 local terms energy: -79.035309 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -487.626220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.626220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.626220 (E_RNA) where: Base-Base interactions energy: -342.418 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.775 local terms energy: -144.433613 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.123 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -457.820697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.820697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.820697 (E_RNA) where: Base-Base interactions energy: -307.564 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.058 local terms energy: -150.198812 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -38.573 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -429.561668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.561668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.561668 (E_RNA) where: Base-Base interactions energy: -289.685 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.471 local terms energy: -139.405655 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -420.953396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.953396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.953396 (E_RNA) where: Base-Base interactions energy: -302.464 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.640 local terms energy: -117.850283 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -415.404586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.404586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.404586 (E_RNA) where: Base-Base interactions energy: -284.082 where: short stacking energy: -129.622 Base-Backbone interact. energy: -0.685 local terms energy: -130.637841 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -324.112451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.112451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.112451 (E_RNA) where: Base-Base interactions energy: -201.018 where: short stacking energy: -101.017 Base-Backbone interact. energy: -0.281 local terms energy: -122.813253 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -29.224 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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -274.415747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.415747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.415747 (E_RNA) where: Base-Base interactions energy: -165.723 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.166 local terms energy: -108.525829 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -19.679 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -260.959281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.959281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.959281 (E_RNA) where: Base-Base interactions energy: -142.027 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.308 local terms energy: -118.624073 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -21.705 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: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -140.170131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.170131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.170131 (E_RNA) where: Base-Base interactions energy: -56.668 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.050 local terms energy: -83.452140 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -133.137425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.137425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.137425 (E_RNA) where: Base-Base interactions energy: -41.108 where: short stacking energy: -37.846 Base-Backbone interact. energy: -0.189 local terms energy: -91.840370 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -4.114 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -491.835208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.835208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835208 (E_RNA) where: Base-Base interactions energy: -345.230 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.910 local terms energy: -145.695067 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -465.446106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.446106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.446106 (E_RNA) where: Base-Base interactions energy: -317.050 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.284 local terms energy: -148.112229 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.056 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -430.808326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.808326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.808326 (E_RNA) where: Base-Base interactions energy: -303.195 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.708 local terms energy: -126.905683 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -413.199453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.199453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.199453 (E_RNA) where: Base-Base interactions energy: -282.832 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.572 local terms energy: -129.795211 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -419.480443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.480443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.480443 (E_RNA) where: Base-Base interactions energy: -287.605 where: short stacking energy: -126.651 Base-Backbone interact. energy: 0.425 local terms energy: -132.299881 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -338.045524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.045524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.045524 (E_RNA) where: Base-Base interactions energy: -209.357 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.380 local terms energy: -128.308424 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.123 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -263.691743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.691743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.691743 (E_RNA) where: Base-Base interactions energy: -155.192 where: short stacking energy: -92.010 Base-Backbone interact. energy: -0.331 local terms energy: -108.168155 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -234.232011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.232011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.232011 (E_RNA) where: Base-Base interactions energy: -125.997 where: short stacking energy: -65.055 Base-Backbone interact. energy: 0.147 local terms energy: -108.382266 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -141.922097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.922097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.922097 (E_RNA) where: Base-Base interactions energy: -59.660 where: short stacking energy: -55.111 Base-Backbone interact. energy: -1.061 local terms energy: -81.201059 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -147.252931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.252931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.252931 (E_RNA) where: Base-Base interactions energy: -67.951 where: short stacking energy: -48.900 Base-Backbone interact. energy: 1.766 local terms energy: -81.068223 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -489.440183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.440183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.440183 (E_RNA) where: Base-Base interactions energy: -344.223 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.138 local terms energy: -145.078511 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -445.303267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.303267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.303267 (E_RNA) where: Base-Base interactions energy: -315.803 where: short stacking energy: -109.646 Base-Backbone interact. energy: 1.741 local terms energy: -131.241839 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -438.446344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.446344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.446344 (E_RNA) where: Base-Base interactions energy: -289.285 where: short stacking energy: -127.275 Base-Backbone interact. energy: -1.441 local terms energy: -147.719739 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -447.726904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726904 (E_RNA) where: Base-Base interactions energy: -299.090 where: short stacking energy: -136.974 Base-Backbone interact. energy: 0.509 local terms energy: -149.146579 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -46.291 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -412.634456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.634456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.634456 (E_RNA) where: Base-Base interactions energy: -278.761 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.141 local terms energy: -133.732375 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -17.471 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -303.311824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.311824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.311824 (E_RNA) where: Base-Base interactions energy: -186.155 where: short stacking energy: -98.155 Base-Backbone interact. energy: 0.393 local terms energy: -117.549024 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -241.439864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.439864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.439864 (E_RNA) where: Base-Base interactions energy: -139.525 where: short stacking energy: -73.328 Base-Backbone interact. energy: -0.402 local terms energy: -101.513453 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -255.229106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.229106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.229106 (E_RNA) where: Base-Base interactions energy: -144.341 where: short stacking energy: -82.820 Base-Backbone interact. energy: -0.930 local terms energy: -109.958147 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -134.859674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.859674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.859674 (E_RNA) where: Base-Base interactions energy: -42.575 where: short stacking energy: -34.133 Base-Backbone interact. energy: -0.386 local terms energy: -91.898902 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -140.742529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.742529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.742529 (E_RNA) where: Base-Base interactions energy: -62.159 where: short stacking energy: -35.783 Base-Backbone interact. energy: -1.344 local terms energy: -77.239747 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -494.907811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.907811 (E_RNA) where: Base-Base interactions energy: -346.671 where: short stacking energy: -142.470 Base-Backbone interact. energy: 0.594 local terms energy: -148.830772 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -447.639630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.639630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.639630 (E_RNA) where: Base-Base interactions energy: -311.196 where: short stacking energy: -133.187 Base-Backbone interact. energy: 0.235 local terms energy: -136.678068 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.483 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -433.123232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.123232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.123232 (E_RNA) where: Base-Base interactions energy: -297.501 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.058 local terms energy: -135.563972 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -37.337 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -428.317420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.317420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.317420 (E_RNA) where: Base-Base interactions energy: -283.080 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.420 local terms energy: -144.817653 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -398.786846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.786846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786846 (E_RNA) where: Base-Base interactions energy: -261.817 where: short stacking energy: -120.310 Base-Backbone interact. energy: 0.121 local terms energy: -137.090408 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -282.363853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.363853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.363853 (E_RNA) where: Base-Base interactions energy: -170.956 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.488 local terms energy: -110.920115 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -261.763801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.763801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.763801 (E_RNA) where: Base-Base interactions energy: -155.185 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.114 local terms energy: -106.464911 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -236.477025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.477025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.477025 (E_RNA) where: Base-Base interactions energy: -136.615 where: short stacking energy: -72.121 Base-Backbone interact. energy: 0.283 local terms energy: -100.145850 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -9.906 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -150.178590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.178590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.178590 (E_RNA) where: Base-Base interactions energy: -56.766 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.287 local terms energy: -93.125822 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -139.829740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.829740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.829740 (E_RNA) where: Base-Base interactions energy: -54.882 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.090 local terms energy: -84.857705 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -7.693 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: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -496.356705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.356705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.356705 (E_RNA) where: Base-Base interactions energy: -344.341 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.739 local terms energy: -151.276429 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.931 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -443.237173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.237173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.237173 (E_RNA) where: Base-Base interactions energy: -307.179 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.303 local terms energy: -135.755401 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -35.787 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -443.865298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.865298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.865298 (E_RNA) where: Base-Base interactions energy: -314.052 where: short stacking energy: -132.301 Base-Backbone interact. energy: -1.259 local terms energy: -128.554726 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -432.877134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.877134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.877134 (E_RNA) where: Base-Base interactions energy: -296.838 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.050 local terms energy: -135.989961 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -424.346486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.346486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346486 (E_RNA) where: Base-Base interactions energy: -285.312 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.209 local terms energy: -138.825853 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -266.728271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.728271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.728271 (E_RNA) where: Base-Base interactions energy: -154.089 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.125 local terms energy: -112.514621 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -288.471791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.471791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.471791 (E_RNA) where: Base-Base interactions energy: -169.791 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.555 local terms energy: -118.125477 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -233.289028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.289028 (E_RNA) where: Base-Base interactions energy: -130.571 where: short stacking energy: -63.214 Base-Backbone interact. energy: -1.008 local terms energy: -101.710038 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -146.294442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.294442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.294442 (E_RNA) where: Base-Base interactions energy: -57.275 where: short stacking energy: -54.089 Base-Backbone interact. energy: -0.758 local terms energy: -88.261270 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -9.123 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -126.611421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.611421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.611421 (E_RNA) where: Base-Base interactions energy: -53.067 where: short stacking energy: -50.423 Base-Backbone interact. energy: -1.808 local terms energy: -71.735702 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -15.948 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: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -492.733871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.733871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.733871 (E_RNA) where: Base-Base interactions energy: -347.459 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.222 local terms energy: -145.051950 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -451.898023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.898023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.898023 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.629 local terms energy: -140.152005 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -457.375314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.375314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.375314 (E_RNA) where: Base-Base interactions energy: -313.773 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.047 local terms energy: -143.554662 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -44.072 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -440.372789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.372789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.372789 (E_RNA) where: Base-Base interactions energy: -312.764 where: short stacking energy: -122.565 Base-Backbone interact. energy: -1.234 local terms energy: -126.374603 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.536 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -406.854340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.854340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.854340 (E_RNA) where: Base-Base interactions energy: -268.707 where: short stacking energy: -120.168 Base-Backbone interact. energy: -0.470 local terms energy: -137.677743 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -265.343348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.343348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.343348 (E_RNA) where: Base-Base interactions energy: -144.499 where: short stacking energy: -89.110 Base-Backbone interact. energy: 1.575 local terms energy: -122.419319 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -18.608 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -280.927030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.927030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.927030 (E_RNA) where: Base-Base interactions energy: -178.161 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.445 local terms energy: -102.321441 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -15.272 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -220.323635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.323635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.323635 (E_RNA) where: Base-Base interactions energy: -129.669 where: short stacking energy: -71.931 Base-Backbone interact. energy: -0.677 local terms energy: -89.977068 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -1.371 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -150.954784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.954784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.954784 (E_RNA) where: Base-Base interactions energy: -48.809 where: short stacking energy: -48.809 Base-Backbone interact. energy: -0.463 local terms energy: -101.682948 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -13.322 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -144.976736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.976736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.976736 (E_RNA) where: Base-Base interactions energy: -48.391 where: short stacking energy: -48.167 Base-Backbone interact. energy: -0.514 local terms energy: -96.071470 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -2.688 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: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -486.547551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.547551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.547551 (E_RNA) where: Base-Base interactions energy: -334.947 where: short stacking energy: -134.118 Base-Backbone interact. energy: -1.307 local terms energy: -150.293659 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -462.065022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.065022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.065022 (E_RNA) where: Base-Base interactions energy: -316.860 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.012 local terms energy: -145.193709 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -430.414770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.414770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.414770 (E_RNA) where: Base-Base interactions energy: -302.100 where: short stacking energy: -133.643 Base-Backbone interact. energy: -0.329 local terms energy: -127.986229 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -38.522 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -420.073876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.073876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.073876 (E_RNA) where: Base-Base interactions energy: -289.456 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.298 local terms energy: -130.319666 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -423.496700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.496700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.496700 (E_RNA) where: Base-Base interactions energy: -296.201 where: short stacking energy: -120.204 Base-Backbone interact. energy: -1.612 local terms energy: -125.683958 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -267.008696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.008696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.008696 (E_RNA) where: Base-Base interactions energy: -156.649 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.268 local terms energy: -110.091539 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -277.843946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.843946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.843946 (E_RNA) where: Base-Base interactions energy: -159.538 where: short stacking energy: -81.347 Base-Backbone interact. energy: -0.371 local terms energy: -117.934862 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -232.500437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.500437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.500437 (E_RNA) where: Base-Base interactions energy: -130.765 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.238 local terms energy: -101.497548 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -145.299070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.299070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.299070 (E_RNA) where: Base-Base interactions energy: -54.611 where: short stacking energy: -49.103 Base-Backbone interact. energy: -0.086 local terms energy: -90.602038 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -12.847 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -133.843154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.843154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.843154 (E_RNA) where: Base-Base interactions energy: -53.144 where: short stacking energy: -40.077 Base-Backbone interact. energy: -0.777 local terms energy: -79.922774 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -12.788 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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -492.220807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220807 (E_RNA) where: Base-Base interactions energy: -343.347 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.658 local terms energy: -148.215759 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -469.702097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.702097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.702097 (E_RNA) where: Base-Base interactions energy: -307.336 where: short stacking energy: -145.854 Base-Backbone interact. energy: 0.610 local terms energy: -162.976285 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -449.542908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.542908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.542908 (E_RNA) where: Base-Base interactions energy: -311.132 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.060 local terms energy: -138.350363 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -431.790647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.790647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.790647 (E_RNA) where: Base-Base interactions energy: -290.940 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.012 local terms energy: -140.838575 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -46.796 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: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -412.634772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.634772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.634772 (E_RNA) where: Base-Base interactions energy: -289.632 where: short stacking energy: -110.487 Base-Backbone interact. energy: -1.066 local terms energy: -121.937211 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -20.808 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -256.023656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.023656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.023656 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -72.309 Base-Backbone interact. energy: 3.772 local terms energy: -118.466669 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -251.129749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.129749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.129749 (E_RNA) where: Base-Base interactions energy: -154.101 where: short stacking energy: -69.423 Base-Backbone interact. energy: -0.634 local terms energy: -96.394461 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -245.625063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.625063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.625063 (E_RNA) where: Base-Base interactions energy: -134.010 where: short stacking energy: -80.644 Base-Backbone interact. energy: -1.085 local terms energy: -110.529199 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -20.811 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -130.235726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.235726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.235726 (E_RNA) where: Base-Base interactions energy: -40.349 where: short stacking energy: -37.990 Base-Backbone interact. energy: -0.258 local terms energy: -89.629334 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -11.017 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: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -126.846638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.846638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.846638 (E_RNA) where: Base-Base interactions energy: -36.312 where: short stacking energy: -35.796 Base-Backbone interact. energy: 0.424 local terms energy: -90.958241 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -21.360 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: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -501.146940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.146940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.146940 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -143.397 Base-Backbone interact. energy: 0.476 local terms energy: -142.185960 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -459.809345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809345 (E_RNA) where: Base-Base interactions energy: -301.422 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.005 local terms energy: -158.382452 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -440.288793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.288793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.288793 (E_RNA) where: Base-Base interactions energy: -297.945 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.036 local terms energy: -142.307959 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -42.309 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: 153 Temperature: 1.050000 Total energy: -426.078136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.078136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.078136 (E_RNA) where: Base-Base interactions energy: -293.418 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.078 local terms energy: -132.581761 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -35.415 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -410.832693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.832693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.832693 (E_RNA) where: Base-Base interactions energy: -292.367 where: short stacking energy: -112.033 Base-Backbone interact. energy: 1.202 local terms energy: -119.667328 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -25.538 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: 153 Temperature: 1.150000 Total energy: -272.461109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.461109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.461109 (E_RNA) where: Base-Base interactions energy: -164.340 where: short stacking energy: -88.598 Base-Backbone interact. energy: 2.353 local terms energy: -110.473821 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -275.610729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.610729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.610729 (E_RNA) where: Base-Base interactions energy: -157.681 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.207 local terms energy: -117.722445 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -235.479878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.479878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.479878 (E_RNA) where: Base-Base interactions energy: -139.930 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.245 local terms energy: -95.305131 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -139.106192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.106192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.106192 (E_RNA) where: Base-Base interactions energy: -54.927 where: short stacking energy: -54.583 Base-Backbone interact. energy: 0.325 local terms energy: -84.504779 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -144.159453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.159453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.159453 (E_RNA) where: Base-Base interactions energy: -60.527 where: short stacking energy: -33.577 Base-Backbone interact. energy: -0.814 local terms energy: -82.818129 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -2.280 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -485.143095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.143095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143095 (E_RNA) where: Base-Base interactions energy: -341.780 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.085 local terms energy: -143.277846 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -38.609 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -449.641587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.641587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.641587 (E_RNA) where: Base-Base interactions energy: -299.725 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.006 local terms energy: -149.910694 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -441.949558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.949558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.949558 (E_RNA) where: Base-Base interactions energy: -299.925 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.108 local terms energy: -141.916691 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -427.863914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.863914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.863914 (E_RNA) where: Base-Base interactions energy: -289.452 where: short stacking energy: -122.606 Base-Backbone interact. energy: 0.735 local terms energy: -139.146762 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -407.743462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.743462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.743462 (E_RNA) where: Base-Base interactions energy: -279.709 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.780 local terms energy: -127.254930 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -286.328895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.328895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.328895 (E_RNA) where: Base-Base interactions energy: -182.033 where: short stacking energy: -86.854 Base-Backbone interact. energy: 2.563 local terms energy: -106.859603 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -18.173 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -268.637096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.637096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.637096 (E_RNA) where: Base-Base interactions energy: -157.059 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.076 local terms energy: -111.502472 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -240.855038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.855038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.855038 (E_RNA) where: Base-Base interactions energy: -138.762 where: short stacking energy: -77.538 Base-Backbone interact. energy: -0.447 local terms energy: -101.645869 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -137.455309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.455309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.455309 (E_RNA) where: Base-Base interactions energy: -49.480 where: short stacking energy: -44.439 Base-Backbone interact. energy: -1.225 local terms energy: -86.749739 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -12.463 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -141.097033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.097033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.097033 (E_RNA) where: Base-Base interactions energy: -59.935 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.707 local terms energy: -80.455668 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: 2.022 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: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -485.814516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.814516 (E_RNA) where: Base-Base interactions energy: -343.965 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.325 local terms energy: -141.524596 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.643 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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -447.028609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.028609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.028609 (E_RNA) where: Base-Base interactions energy: -295.960 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.403 local terms energy: -150.665183 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -446.005996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.005996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.005996 (E_RNA) where: Base-Base interactions energy: -301.556 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.499 local terms energy: -143.950602 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -41.060 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -423.786100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.786100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.786100 (E_RNA) where: Base-Base interactions energy: -277.397 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.062 local terms energy: -146.327225 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -23.285 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: 155 Temperature: 1.100000 Total energy: -391.520410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.520410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.520410 (E_RNA) where: Base-Base interactions energy: -265.095 where: short stacking energy: -111.035 Base-Backbone interact. energy: 1.233 local terms energy: -127.657846 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -303.335621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.335621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.335621 (E_RNA) where: Base-Base interactions energy: -178.924 where: short stacking energy: -88.210 Base-Backbone interact. energy: -0.174 local terms energy: -124.236987 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -248.345716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.345716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.345716 (E_RNA) where: Base-Base interactions energy: -145.330 where: short stacking energy: -77.005 Base-Backbone interact. energy: -0.115 local terms energy: -102.900952 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -214.424171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.424171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.424171 (E_RNA) where: Base-Base interactions energy: -127.739 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.635 local terms energy: -86.051080 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -140.452541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.452541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.452541 (E_RNA) where: Base-Base interactions energy: -57.471 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.416 local terms energy: -82.565267 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -133.802139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.802139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.802139 (E_RNA) where: Base-Base interactions energy: -52.712 where: short stacking energy: -44.572 Base-Backbone interact. energy: 0.921 local terms energy: -82.012116 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -467.781381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.781381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.781381 (E_RNA) where: Base-Base interactions energy: -319.404 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.156 local terms energy: -148.221227 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -480.504545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504545 (E_RNA) where: Base-Base interactions energy: -329.420 where: short stacking energy: -138.039 Base-Backbone interact. energy: -1.869 local terms energy: -149.215407 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -451.590823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.590823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.590823 (E_RNA) where: Base-Base interactions energy: -300.624 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.022 local terms energy: -150.944888 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -437.453190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.453190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.453190 (E_RNA) where: Base-Base interactions energy: -296.414 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.042 local terms energy: -140.997315 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -392.509971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.509971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.509971 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -121.172 Base-Backbone interact. energy: -1.309 local terms energy: -120.758857 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -28.408 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: 156 Temperature: 1.150000 Total energy: -300.333494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.333494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.333494 (E_RNA) where: Base-Base interactions energy: -190.371 where: short stacking energy: -94.393 Base-Backbone interact. energy: 0.303 local terms energy: -110.265297 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -262.137732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.137732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.137732 (E_RNA) where: Base-Base interactions energy: -157.890 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.071 local terms energy: -104.177569 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -213.137297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.137297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.137297 (E_RNA) where: Base-Base interactions energy: -117.272 where: short stacking energy: -57.359 Base-Backbone interact. energy: -1.277 local terms energy: -94.588797 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.207 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -148.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.971572 (E_RNA) where: Base-Base interactions energy: -63.125 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.198 local terms energy: -85.648366 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -143.976194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.976194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.976194 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -44.142 Base-Backbone interact. energy: 0.920 local terms energy: -88.810058 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -8.011 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -462.272350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.272350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.272350 (E_RNA) where: Base-Base interactions energy: -311.275 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.594 local terms energy: -150.403174 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -457.670070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.670070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.670070 (E_RNA) where: Base-Base interactions energy: -313.102 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.017 local terms energy: -144.551535 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -42.992 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: 157 Temperature: 1.000000 Total energy: -468.424587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.424587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.424587 (E_RNA) where: Base-Base interactions energy: -328.128 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.146 local terms energy: -140.151241 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -415.206603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.206603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.206603 (E_RNA) where: Base-Base interactions energy: -274.634 where: short stacking energy: -129.059 Base-Backbone interact. energy: -1.436 local terms energy: -139.136226 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -415.955062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.955062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.955062 (E_RNA) where: Base-Base interactions energy: -282.545 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.052 local terms energy: -133.358253 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -40.240 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: 157 Temperature: 1.150000 Total energy: -267.821083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.821083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.821083 (E_RNA) where: Base-Base interactions energy: -161.000 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.341 local terms energy: -106.479471 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -11.047 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -261.984717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984717 (E_RNA) where: Base-Base interactions energy: -163.131 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.756 local terms energy: -98.097656 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -10.239 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -207.411525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.411525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.411525 (E_RNA) where: Base-Base interactions energy: -110.032 where: short stacking energy: -66.733 Base-Backbone interact. energy: -0.528 local terms energy: -96.851416 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -149.298453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.298453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.298453 (E_RNA) where: Base-Base interactions energy: -69.105 where: short stacking energy: -58.907 Base-Backbone interact. energy: -0.418 local terms energy: -79.775147 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -11.484 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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -144.031453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.031453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.031453 (E_RNA) where: Base-Base interactions energy: -50.042 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.234 local terms energy: -93.755237 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -462.984045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984045 (E_RNA) where: Base-Base interactions energy: -313.523 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.058 local terms energy: -149.402895 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -457.125504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.125504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.125504 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.008 local terms energy: -144.610186 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.207 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -473.559181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.559181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559181 (E_RNA) where: Base-Base interactions energy: -330.181 where: short stacking energy: -125.752 Base-Backbone interact. energy: -1.258 local terms energy: -142.120283 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -430.266761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.266761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.266761 (E_RNA) where: Base-Base interactions energy: -295.932 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.975 local terms energy: -133.360006 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -416.477882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.477882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.477882 (E_RNA) where: Base-Base interactions energy: -272.105 where: short stacking energy: -118.685 Base-Backbone interact. energy: -0.072 local terms energy: -144.301299 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -263.474525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.474525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.474525 (E_RNA) where: Base-Base interactions energy: -153.910 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.208 local terms energy: -109.356471 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -26.808 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -231.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.903746 (E_RNA) where: Base-Base interactions energy: -142.745 where: short stacking energy: -71.338 Base-Backbone interact. energy: 0.220 local terms energy: -89.379143 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -245.790023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.790023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.790023 (E_RNA) where: Base-Base interactions energy: -143.968 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.639 local terms energy: -101.183236 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -14.679 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -148.714721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.714721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.714721 (E_RNA) where: Base-Base interactions energy: -64.864 where: short stacking energy: -52.854 Base-Backbone interact. energy: 0.266 local terms energy: -84.116680 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -6.580 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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -144.107998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.107998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.107998 (E_RNA) where: Base-Base interactions energy: -60.907 where: short stacking energy: -59.009 Base-Backbone interact. energy: 4.552 local terms energy: -87.753410 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -463.551948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.551948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.551948 (E_RNA) where: Base-Base interactions energy: -312.793 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.001 local terms energy: -150.758486 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.553 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -451.871930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.871930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.871930 (E_RNA) where: Base-Base interactions energy: -299.550 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.067 local terms energy: -152.255222 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -453.116393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.116393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.116393 (E_RNA) where: Base-Base interactions energy: -318.097 where: short stacking energy: -123.413 Base-Backbone interact. energy: 0.118 local terms energy: -135.137231 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -31.375 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -439.027837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.027837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.027837 (E_RNA) where: Base-Base interactions energy: -296.440 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.077 local terms energy: -142.511251 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -386.468868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.468868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.468868 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -116.673 Base-Backbone interact. energy: -0.279 local terms energy: -128.242013 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -271.610306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.610306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.610306 (E_RNA) where: Base-Base interactions energy: -157.333 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.687 local terms energy: -113.590666 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -17.814 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -255.513469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.513469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.513469 (E_RNA) where: Base-Base interactions energy: -155.564 where: short stacking energy: -70.504 Base-Backbone interact. energy: 1.205 local terms energy: -101.154370 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -17.535 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -226.468475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.468475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.468475 (E_RNA) where: Base-Base interactions energy: -134.725 where: short stacking energy: -76.500 Base-Backbone interact. energy: -0.429 local terms energy: -91.314270 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -155.736825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.736825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.736825 (E_RNA) where: Base-Base interactions energy: -66.031 where: short stacking energy: -66.031 Base-Backbone interact. energy: 0.298 local terms energy: -90.003883 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -12.611 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -133.565575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.565575 (E_RNA) where: Base-Base interactions energy: -41.462 where: short stacking energy: -39.535 Base-Backbone interact. energy: -0.006 local terms energy: -92.096976 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -471.202388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.202388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.202388 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.396 local terms energy: -152.347681 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -457.639296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.639296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.639296 (E_RNA) where: Base-Base interactions energy: -311.738 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.115 local terms energy: -145.786334 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -45.959 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -465.248079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.248079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.248079 (E_RNA) where: Base-Base interactions energy: -327.352 where: short stacking energy: -131.883 Base-Backbone interact. energy: -1.295 local terms energy: -136.601337 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -444.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.751405 (E_RNA) where: Base-Base interactions energy: -304.677 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.064 local terms energy: -140.010781 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -427.427578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.427578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.427578 (E_RNA) where: Base-Base interactions energy: -285.206 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.380 local terms energy: -141.841455 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -266.640940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.640940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.640940 (E_RNA) where: Base-Base interactions energy: -156.268 where: short stacking energy: -88.599 Base-Backbone interact. energy: -0.425 local terms energy: -109.947752 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -20.323 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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -275.210055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.210055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.210055 (E_RNA) where: Base-Base interactions energy: -164.454 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.442 local terms energy: -110.313763 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -13.539 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -247.617608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617608 (E_RNA) where: Base-Base interactions energy: -143.596 where: short stacking energy: -64.465 Base-Backbone interact. energy: 1.528 local terms energy: -105.549463 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -11.562 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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -144.312828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.312828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.312828 (E_RNA) where: Base-Base interactions energy: -49.934 where: short stacking energy: -43.170 Base-Backbone interact. energy: -0.633 local terms energy: -93.746583 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -3.462 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: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -121.053694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.053694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.053694 (E_RNA) where: Base-Base interactions energy: -31.547 where: short stacking energy: -29.017 Base-Backbone interact. energy: -0.221 local terms energy: -89.286110 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -469.669216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.669216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669216 (E_RNA) where: Base-Base interactions energy: -318.864 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.005 local terms energy: -150.800883 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -445.679214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.679214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.679214 (E_RNA) where: Base-Base interactions energy: -292.102 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.016 local terms energy: -153.561240 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -468.491976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.491976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491976 (E_RNA) where: Base-Base interactions energy: -331.265 where: short stacking energy: -128.283 Base-Backbone interact. energy: -1.004 local terms energy: -136.222370 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -438.749035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.749035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.749035 (E_RNA) where: Base-Base interactions energy: -286.964 where: short stacking energy: -130.605 Base-Backbone interact. energy: -0.007 local terms energy: -151.777965 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -406.858604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.858604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.858604 (E_RNA) where: Base-Base interactions energy: -271.830 where: short stacking energy: -112.966 Base-Backbone interact. energy: 0.567 local terms energy: -135.595675 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -259.432080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.432080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.432080 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -81.402 Base-Backbone interact. energy: 0.373 local terms energy: -100.920793 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -257.976308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.976308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.976308 (E_RNA) where: Base-Base interactions energy: -154.609 where: short stacking energy: -88.580 Base-Backbone interact. energy: 0.038 local terms energy: -103.405937 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.723 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -242.778192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.778192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778192 (E_RNA) where: Base-Base interactions energy: -137.743 where: short stacking energy: -67.811 Base-Backbone interact. energy: -1.182 local terms energy: -103.853625 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -138.386051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.386051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.386051 (E_RNA) where: Base-Base interactions energy: -55.251 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.303 local terms energy: -82.832288 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -133.088874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.088874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.088874 (E_RNA) where: Base-Base interactions energy: -51.316 where: short stacking energy: -51.316 Base-Backbone interact. energy: 1.601 local terms energy: -83.374193 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.354 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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -460.927504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.927504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927504 (E_RNA) where: Base-Base interactions energy: -306.162 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.003 local terms energy: -154.762397 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -456.246107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.246107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.246107 (E_RNA) where: Base-Base interactions energy: -311.413 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.073 local terms energy: -144.760677 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -45.726 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -445.025022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.025022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.025022 (E_RNA) where: Base-Base interactions energy: -301.046 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.015 local terms energy: -143.964033 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -41.875 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -455.393871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.393871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.393871 (E_RNA) where: Base-Base interactions energy: -326.198 where: short stacking energy: -128.685 Base-Backbone interact. energy: -2.408 local terms energy: -126.787152 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -409.666197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.666197 (E_RNA) where: Base-Base interactions energy: -291.960 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.686 local terms energy: -117.020273 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -30.827 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: 162 Temperature: 1.150000 Total energy: -273.945963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.945963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.945963 (E_RNA) where: Base-Base interactions energy: -174.253 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.781 local terms energy: -98.911756 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -18.687 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -279.607189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.607189 (E_RNA) where: Base-Base interactions energy: -163.754 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.545 local terms energy: -115.307776 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -232.485441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.485441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.485441 (E_RNA) where: Base-Base interactions energy: -135.828 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.338 local terms energy: -96.319627 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -160.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.301900 (E_RNA) where: Base-Base interactions energy: -65.302 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.434 local terms energy: -94.566410 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -3.551 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -128.357211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.357211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357211 (E_RNA) where: Base-Base interactions energy: -46.084 where: short stacking energy: -37.796 Base-Backbone interact. energy: -0.756 local terms energy: -81.516672 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -456.342076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.342076 (E_RNA) where: Base-Base interactions energy: -314.343 where: short stacking energy: -133.188 Base-Backbone interact. energy: -0.401 local terms energy: -141.598330 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -441.766984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.766984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.766984 (E_RNA) where: Base-Base interactions energy: -297.722 where: short stacking energy: -137.107 Base-Backbone interact. energy: -0.044 local terms energy: -144.001580 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -38.350 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -433.422095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.422095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.422095 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.021 local terms energy: -140.454615 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -446.758256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.758256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.758256 (E_RNA) where: Base-Base interactions energy: -313.216 where: short stacking energy: -129.941 Base-Backbone interact. energy: 1.083 local terms energy: -134.626038 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -388.697215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.697215 (E_RNA) where: Base-Base interactions energy: -269.760 where: short stacking energy: -119.964 Base-Backbone interact. energy: -1.895 local terms energy: -117.041716 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.159 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: 163 Temperature: 1.150000 Total energy: -296.483976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.483976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.483976 (E_RNA) where: Base-Base interactions energy: -183.371 where: short stacking energy: -102.697 Base-Backbone interact. energy: 0.111 local terms energy: -113.223808 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -262.699028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.699028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.699028 (E_RNA) where: Base-Base interactions energy: -146.590 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.067 local terms energy: -116.042099 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -242.919268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.919268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.919268 (E_RNA) where: Base-Base interactions energy: -137.264 where: short stacking energy: -74.371 Base-Backbone interact. energy: -0.187 local terms energy: -105.467714 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -19.035 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -142.711267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.711267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.711267 (E_RNA) where: Base-Base interactions energy: -59.883 where: short stacking energy: -42.453 Base-Backbone interact. energy: 0.668 local terms energy: -83.496406 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -4.433 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -133.939671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.939671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.939671 (E_RNA) where: Base-Base interactions energy: -57.116 where: short stacking energy: -51.738 Base-Backbone interact. energy: -0.388 local terms energy: -76.435122 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -3.657 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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -457.102582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.102582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102582 (E_RNA) where: Base-Base interactions energy: -308.009 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.055 local terms energy: -149.038506 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -450.297934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.297934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.297934 (E_RNA) where: Base-Base interactions energy: -304.148 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.101 local terms energy: -146.049405 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -460.793356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.793356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.793356 (E_RNA) where: Base-Base interactions energy: -333.943 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.919 local terms energy: -125.931274 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -423.161189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.161189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.161189 (E_RNA) where: Base-Base interactions energy: -290.656 where: short stacking energy: -131.976 Base-Backbone interact. energy: 0.689 local terms energy: -133.194740 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.653 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -385.070393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.070393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.070393 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -107.532 Base-Backbone interact. energy: 0.634 local terms energy: -122.392180 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -318.109350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.109350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.109350 (E_RNA) where: Base-Base interactions energy: -202.987 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.350 local terms energy: -114.772009 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -271.120628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.120628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.120628 (E_RNA) where: Base-Base interactions energy: -160.309 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.168 local terms energy: -110.642944 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -17.785 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -268.328555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.328555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.328555 (E_RNA) where: Base-Base interactions energy: -162.831 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.449 local terms energy: -105.048469 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -156.299429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.299429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.299429 (E_RNA) where: Base-Base interactions energy: -58.161 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.996 local terms energy: -97.142730 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -131.965960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.965960 (E_RNA) where: Base-Base interactions energy: -60.037 where: short stacking energy: -38.127 Base-Backbone interact. energy: -1.540 local terms energy: -70.389081 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: 3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -465.268004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.268004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.268004 (E_RNA) where: Base-Base interactions energy: -305.897 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.005 local terms energy: -159.366292 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -442.049058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.049058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.049058 (E_RNA) where: Base-Base interactions energy: -304.718 where: short stacking energy: -132.209 Base-Backbone interact. energy: 0.711 local terms energy: -138.042385 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -38.324 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -457.967536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.967536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.967536 (E_RNA) where: Base-Base interactions energy: -324.245 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.184 local terms energy: -133.537991 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -32.918 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -424.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.143789 (E_RNA) where: Base-Base interactions energy: -285.933 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.115 local terms energy: -138.096164 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -413.516905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.516905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.516905 (E_RNA) where: Base-Base interactions energy: -284.421 where: short stacking energy: -115.134 Base-Backbone interact. energy: -1.349 local terms energy: -127.746592 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -30.937 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -330.268342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.268342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.268342 (E_RNA) where: Base-Base interactions energy: -210.528 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.105 local terms energy: -119.635281 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -274.235813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.235813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.235813 (E_RNA) where: Base-Base interactions energy: -166.408 where: short stacking energy: -98.151 Base-Backbone interact. energy: -0.067 local terms energy: -107.760547 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -26.421 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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -278.777865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.777865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.777865 (E_RNA) where: Base-Base interactions energy: -181.956 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.897 local terms energy: -95.924847 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -148.765477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.765477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.765477 (E_RNA) where: Base-Base interactions energy: -67.162 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.136 local terms energy: -81.467864 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -130.035914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.035914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.035914 (E_RNA) where: Base-Base interactions energy: -43.605 where: short stacking energy: -36.498 Base-Backbone interact. energy: -0.401 local terms energy: -86.029889 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -16.135 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -469.136689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.136689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.136689 (E_RNA) where: Base-Base interactions energy: -323.059 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.003 local terms energy: -146.074034 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -455.931276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.931276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.931276 (E_RNA) where: Base-Base interactions energy: -304.554 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.741 local terms energy: -150.637253 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -44.806 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -442.824469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.824469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.824469 (E_RNA) where: Base-Base interactions energy: -297.246 where: short stacking energy: -132.911 Base-Backbone interact. energy: -0.065 local terms energy: -145.513136 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -443.551386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.551386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.551386 (E_RNA) where: Base-Base interactions energy: -312.901 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.020 local terms energy: -130.630543 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -410.432573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.432573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.432573 (E_RNA) where: Base-Base interactions energy: -290.990 where: short stacking energy: -121.765 Base-Backbone interact. energy: -1.165 local terms energy: -118.277905 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -330.314676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.314676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.314676 (E_RNA) where: Base-Base interactions energy: -210.843 where: short stacking energy: -105.561 Base-Backbone interact. energy: 0.986 local terms energy: -120.457132 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -25.049 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: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -297.437351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.437351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.437351 (E_RNA) where: Base-Base interactions energy: -190.479 where: short stacking energy: -88.965 Base-Backbone interact. energy: 0.109 local terms energy: -107.066728 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -21.948 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: 166 Temperature: 1.250000 Total energy: -250.025268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.025268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.025268 (E_RNA) where: Base-Base interactions energy: -150.515 where: short stacking energy: -64.838 Base-Backbone interact. energy: -0.203 local terms energy: -99.307377 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -18.133 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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -145.162543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.162543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.162543 (E_RNA) where: Base-Base interactions energy: -61.269 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.508 local terms energy: -83.386282 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -144.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.469285 (E_RNA) where: Base-Base interactions energy: -69.676 where: short stacking energy: -41.225 Base-Backbone interact. energy: 0.816 local terms energy: -75.609843 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: 6.608 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -463.365664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.365664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.365664 (E_RNA) where: Base-Base interactions energy: -308.370 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.094 local terms energy: -154.902410 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -452.065727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.065727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.065727 (E_RNA) where: Base-Base interactions energy: -299.627 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.032 local terms energy: -152.406165 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.235 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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -456.775158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.775158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.775158 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.049 local terms energy: -154.863245 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -459.263990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.263990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.263990 (E_RNA) where: Base-Base interactions energy: -323.410 where: short stacking energy: -136.813 Base-Backbone interact. energy: 0.203 local terms energy: -136.056709 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -38.013 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -418.217814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.217814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.217814 (E_RNA) where: Base-Base interactions energy: -286.227 where: short stacking energy: -129.078 Base-Backbone interact. energy: -1.096 local terms energy: -130.894922 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -314.241159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.241159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.241159 (E_RNA) where: Base-Base interactions energy: -198.803 where: short stacking energy: -90.986 Base-Backbone interact. energy: -0.386 local terms energy: -115.051554 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -20.481 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -284.314360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.314360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.314360 (E_RNA) where: Base-Base interactions energy: -168.382 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.165 local terms energy: -115.767177 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -264.621255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.621255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.621255 (E_RNA) where: Base-Base interactions energy: -155.337 where: short stacking energy: -72.390 Base-Backbone interact. energy: -1.650 local terms energy: -107.634551 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -143.821759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.821759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.821759 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.414 local terms energy: -80.045917 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -132.318173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.318173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.318173 (E_RNA) where: Base-Base interactions energy: -47.582 where: short stacking energy: -47.801 Base-Backbone interact. energy: 0.677 local terms energy: -85.412964 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -463.992418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.992418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.992418 (E_RNA) where: Base-Base interactions energy: -308.987 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.115 local terms energy: -154.890448 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -446.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.265603 (E_RNA) where: Base-Base interactions energy: -306.977 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.040 local terms energy: -139.248400 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -458.452025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.452025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.452025 (E_RNA) where: Base-Base interactions energy: -334.538 where: short stacking energy: -135.701 Base-Backbone interact. energy: 3.803 local terms energy: -127.716763 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -440.206928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.206928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.206928 (E_RNA) where: Base-Base interactions energy: -302.562 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.017 local terms energy: -137.627215 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -423.150970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.150970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.150970 (E_RNA) where: Base-Base interactions energy: -285.502 where: short stacking energy: -125.745 Base-Backbone interact. energy: -1.071 local terms energy: -136.577829 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -317.453848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.453848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.453848 (E_RNA) where: Base-Base interactions energy: -200.638 where: short stacking energy: -103.060 Base-Backbone interact. energy: 0.156 local terms energy: -116.972479 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -230.679452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.679452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.679452 (E_RNA) where: Base-Base interactions energy: -140.929 where: short stacking energy: -81.874 Base-Backbone interact. energy: -0.570 local terms energy: -89.179875 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -234.482397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.482397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.482397 (E_RNA) where: Base-Base interactions energy: -135.454 where: short stacking energy: -71.452 Base-Backbone interact. energy: -0.140 local terms energy: -98.888760 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -13.894 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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -143.240864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.240864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.240864 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -43.913 Base-Backbone interact. energy: 1.404 local terms energy: -96.970665 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -144.336858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.336858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.336858 (E_RNA) where: Base-Base interactions energy: -67.317 where: short stacking energy: -49.213 Base-Backbone interact. energy: -0.968 local terms energy: -76.052623 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -462.576762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.576762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.576762 (E_RNA) where: Base-Base interactions energy: -321.231 where: short stacking energy: -141.656 Base-Backbone interact. energy: 0.374 local terms energy: -141.720008 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -458.573169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.573169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.573169 (E_RNA) where: Base-Base interactions energy: -321.149 where: short stacking energy: -129.451 Base-Backbone interact. energy: 0.110 local terms energy: -137.534477 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -29.646 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -448.409104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.409104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.409104 (E_RNA) where: Base-Base interactions energy: -300.622 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.001 local terms energy: -147.785994 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -438.927855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.927855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.927855 (E_RNA) where: Base-Base interactions energy: -294.206 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.133 local terms energy: -144.588576 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -421.366131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.366131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.366131 (E_RNA) where: Base-Base interactions energy: -285.336 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.196 local terms energy: -135.833561 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -335.998974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.998974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.998974 (E_RNA) where: Base-Base interactions energy: -219.016 where: short stacking energy: -108.844 Base-Backbone interact. energy: -0.175 local terms energy: -116.808387 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -215.943418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.943418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.943418 (E_RNA) where: Base-Base interactions energy: -112.886 where: short stacking energy: -60.855 Base-Backbone interact. energy: 0.056 local terms energy: -103.113068 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -133.029266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.029266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.029266 (E_RNA) where: Base-Base interactions energy: -55.035 where: short stacking energy: -44.835 Base-Backbone interact. energy: -0.849 local terms energy: -77.145789 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -197.541695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.541695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.541695 (E_RNA) where: Base-Base interactions energy: -111.966 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.291 local terms energy: -85.284405 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -139.618398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.618398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.618398 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -61.859 Base-Backbone interact. energy: -0.070 local terms energy: -77.688707 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -477.708478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.708478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.708478 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.610 local terms energy: -137.310056 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -39.001 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -450.350403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.350403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.350403 (E_RNA) where: Base-Base interactions energy: -298.858 where: short stacking energy: -131.500 Base-Backbone interact. energy: 0.235 local terms energy: -151.727307 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -447.832824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.832824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.832824 (E_RNA) where: Base-Base interactions energy: -304.386 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.108 local terms energy: -143.339662 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -425.999712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.999712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.999712 (E_RNA) where: Base-Base interactions energy: -286.286 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.745 local terms energy: -138.968712 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.744 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -401.450806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.450806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.450806 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.446 local terms energy: -140.557053 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.641 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -338.559841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.559841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.559841 (E_RNA) where: Base-Base interactions energy: -215.158 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.277 local terms energy: -123.125117 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -239.596617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.596617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.596617 (E_RNA) where: Base-Base interactions energy: -136.427 where: short stacking energy: -70.401 Base-Backbone interact. energy: 0.735 local terms energy: -103.904930 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -8.476 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -163.634772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.634772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.634772 (E_RNA) where: Base-Base interactions energy: -58.103 where: short stacking energy: -52.705 Base-Backbone interact. energy: -0.545 local terms energy: -104.987053 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -213.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.029147 (E_RNA) where: Base-Base interactions energy: -118.855 where: short stacking energy: -70.502 Base-Backbone interact. energy: 0.624 local terms energy: -94.798612 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -154.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.320210 (E_RNA) where: Base-Base interactions energy: -69.527 where: short stacking energy: -43.802 Base-Backbone interact. energy: -0.559 local terms energy: -84.234158 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -468.843663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.843663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.843663 (E_RNA) where: Base-Base interactions energy: -334.873 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.192 local terms energy: -133.779312 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -450.942872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.942872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.942872 (E_RNA) where: Base-Base interactions energy: -301.044 where: short stacking energy: -144.419 Base-Backbone interact. energy: 0.050 local terms energy: -149.948097 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -441.854407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.854407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.854407 (E_RNA) where: Base-Base interactions energy: -296.364 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.082 local terms energy: -145.408393 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -439.932175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.932175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.932175 (E_RNA) where: Base-Base interactions energy: -297.529 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.212 local terms energy: -142.191231 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -390.362020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.362020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.362020 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.429 local terms energy: -124.303892 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -28.879 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -362.473766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.473766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.473766 (E_RNA) where: Base-Base interactions energy: -230.142 where: short stacking energy: -119.344 Base-Backbone interact. energy: 0.654 local terms energy: -132.985478 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -265.087641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.087641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.087641 (E_RNA) where: Base-Base interactions energy: -157.662 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.344 local terms energy: -107.081957 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -240.088765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.088765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.088765 (E_RNA) where: Base-Base interactions energy: -128.125 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.460 local terms energy: -111.504028 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -138.576903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.576903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.576903 (E_RNA) where: Base-Base interactions energy: -52.187 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.056 local terms energy: -86.333438 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -125.392125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.392125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.392125 (E_RNA) where: Base-Base interactions energy: -45.175 where: short stacking energy: -27.386 Base-Backbone interact. energy: 0.125 local terms energy: -80.342080 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -7.761 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -454.929063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.929063 (E_RNA) where: Base-Base interactions energy: -305.891 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.447 local terms energy: -148.590368 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -42.574 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -478.359463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.359463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.359463 (E_RNA) where: Base-Base interactions energy: -349.010 where: short stacking energy: -134.851 Base-Backbone interact. energy: -1.365 local terms energy: -127.985048 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -427.944669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.944669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.944669 (E_RNA) where: Base-Base interactions energy: -290.066 where: short stacking energy: -134.206 Base-Backbone interact. energy: 0.553 local terms energy: -138.432306 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -416.096144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.096144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096144 (E_RNA) where: Base-Base interactions energy: -283.731 where: short stacking energy: -128.717 Base-Backbone interact. energy: -1.094 local terms energy: -131.270920 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -399.477656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.477656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.477656 (E_RNA) where: Base-Base interactions energy: -265.803 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.468 local terms energy: -133.207305 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -32.064 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -329.557542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.557542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.557542 (E_RNA) where: Base-Base interactions energy: -212.559 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.186 local terms energy: -116.812142 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -21.058 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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -238.048620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.048620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.048620 (E_RNA) where: Base-Base interactions energy: -144.204 where: short stacking energy: -84.925 Base-Backbone interact. energy: -0.305 local terms energy: -93.538889 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -15.879 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -227.453335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.453335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.453335 (E_RNA) where: Base-Base interactions energy: -134.250 where: short stacking energy: -67.674 Base-Backbone interact. energy: -1.137 local terms energy: -92.066267 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -166.576833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.576833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.576833 (E_RNA) where: Base-Base interactions energy: -77.404 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.463 local terms energy: -88.710244 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -141.988045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.988045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.988045 (E_RNA) where: Base-Base interactions energy: -55.484 where: short stacking energy: -25.582 Base-Backbone interact. energy: -0.473 local terms energy: -86.030956 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -13.723 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -460.993182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.993182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.993182 (E_RNA) where: Base-Base interactions energy: -312.018 where: short stacking energy: -144.011 Base-Backbone interact. energy: 0.463 local terms energy: -149.438434 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -476.811904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.811904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.811904 (E_RNA) where: Base-Base interactions energy: -333.575 where: short stacking energy: -131.629 Base-Backbone interact. energy: 0.166 local terms energy: -143.402950 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -421.332479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.332479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332479 (E_RNA) where: Base-Base interactions energy: -282.442 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.603 local terms energy: -138.287509 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -416.382390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.382390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.382390 (E_RNA) where: Base-Base interactions energy: -282.428 where: short stacking energy: -110.798 Base-Backbone interact. energy: 2.312 local terms energy: -136.265828 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -415.929389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.929389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.929389 (E_RNA) where: Base-Base interactions energy: -282.770 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.033 local terms energy: -133.126479 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -248.093356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.093356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.093356 (E_RNA) where: Base-Base interactions energy: -144.424 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.198 local terms energy: -103.471294 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -22.622 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -342.597199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.597199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.597199 (E_RNA) where: Base-Base interactions energy: -208.642 where: short stacking energy: -110.392 Base-Backbone interact. energy: -0.226 local terms energy: -133.729366 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -218.474299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.474299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.474299 (E_RNA) where: Base-Base interactions energy: -122.371 where: short stacking energy: -69.926 Base-Backbone interact. energy: -0.574 local terms energy: -95.529350 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -190.554287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.554287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.554287 (E_RNA) where: Base-Base interactions energy: -111.510 where: short stacking energy: -57.020 Base-Backbone interact. energy: -0.743 local terms energy: -78.300870 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -7.401 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -125.943481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.943481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.943481 (E_RNA) where: Base-Base interactions energy: -37.314 where: short stacking energy: -26.686 Base-Backbone interact. energy: -0.307 local terms energy: -88.322606 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -485.356633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.356633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.356633 (E_RNA) where: Base-Base interactions energy: -344.537 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.603 local terms energy: -140.217095 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -37.109 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -456.592620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.592620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.592620 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.388 local terms energy: -149.854504 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -401.315530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.315530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.315530 (E_RNA) where: Base-Base interactions energy: -268.560 where: short stacking energy: -126.319 Base-Backbone interact. energy: 1.447 local terms energy: -134.202719 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -29.428 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -418.227976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.227976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.227976 (E_RNA) where: Base-Base interactions energy: -282.589 where: short stacking energy: -111.797 Base-Backbone interact. energy: -2.298 local terms energy: -133.341449 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -411.109434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.109434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.109434 (E_RNA) where: Base-Base interactions energy: -276.115 where: short stacking energy: -124.700 Base-Backbone interact. energy: -0.096 local terms energy: -134.898831 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -264.472021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.472021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.472021 (E_RNA) where: Base-Base interactions energy: -154.646 where: short stacking energy: -74.367 Base-Backbone interact. energy: 0.778 local terms energy: -110.603908 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -324.465154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.465154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.465154 (E_RNA) where: Base-Base interactions energy: -214.758 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.099 local terms energy: -109.608784 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -236.673694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.673694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.673694 (E_RNA) where: Base-Base interactions energy: -135.855 where: short stacking energy: -85.157 Base-Backbone interact. energy: -2.081 local terms energy: -98.737640 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -189.626599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.626599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.626599 (E_RNA) where: Base-Base interactions energy: -104.242 where: short stacking energy: -60.595 Base-Backbone interact. energy: -0.871 local terms energy: -84.513277 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -6.779 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -137.934708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.934708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.934708 (E_RNA) where: Base-Base interactions energy: -44.595 where: short stacking energy: -42.290 Base-Backbone interact. energy: -0.187 local terms energy: -93.153037 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: 3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -494.938357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.938357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.938357 (E_RNA) where: Base-Base interactions energy: -353.953 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.316 local terms energy: -140.669653 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -463.279931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.279931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.279931 (E_RNA) where: Base-Base interactions energy: -311.019 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.595 local terms energy: -151.666634 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -396.297090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.297090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.297090 (E_RNA) where: Base-Base interactions energy: -268.619 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.082 local terms energy: -127.595475 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -419.872893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.872893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.872893 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -119.990 Base-Backbone interact. energy: -0.902 local terms energy: -133.729191 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -425.762068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.762068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.762068 (E_RNA) where: Base-Base interactions energy: -282.014 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.162 local terms energy: -143.585555 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -39.228 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: 175 Temperature: 1.150000 Total energy: -324.932925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.932925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.932925 (E_RNA) where: Base-Base interactions energy: -205.443 where: short stacking energy: -103.370 Base-Backbone interact. energy: 1.610 local terms energy: -121.099887 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -29.388 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: 175 Temperature: 1.200000 Total energy: -255.032418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.032418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.032418 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.737 local terms energy: -100.198042 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -12.354 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -226.904006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.904006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.904006 (E_RNA) where: Base-Base interactions energy: -124.542 where: short stacking energy: -70.656 Base-Backbone interact. energy: -1.294 local terms energy: -101.067533 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -208.527928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.527928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.527928 (E_RNA) where: Base-Base interactions energy: -120.573 where: short stacking energy: -60.015 Base-Backbone interact. energy: -0.309 local terms energy: -87.646417 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.418 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -126.793311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.793311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.793311 (E_RNA) where: Base-Base interactions energy: -42.452 where: short stacking energy: -35.609 Base-Backbone interact. energy: -0.533 local terms energy: -83.808500 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: 3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -492.650109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.650109 (E_RNA) where: Base-Base interactions energy: -349.226 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.310 local terms energy: -143.114799 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -39.195 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -455.617827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.617827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.617827 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -142.290 Base-Backbone interact. energy: -0.102 local terms energy: -148.646579 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -441.739868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.739868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.739868 (E_RNA) where: Base-Base interactions energy: -296.769 where: short stacking energy: -131.361 Base-Backbone interact. energy: -0.859 local terms energy: -144.110995 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -391.111178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.111178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.111178 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.309 local terms energy: -134.070393 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -436.291952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.291952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.291952 (E_RNA) where: Base-Base interactions energy: -295.975 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.010 local terms energy: -140.306669 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -43.129 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -324.866248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.866248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.866248 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -101.184 Base-Backbone interact. energy: 1.230 local terms energy: -121.160071 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -244.652122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.652122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.652122 (E_RNA) where: Base-Base interactions energy: -132.352 where: short stacking energy: -72.840 Base-Backbone interact. energy: -1.023 local terms energy: -111.276494 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -266.404582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.404582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.404582 (E_RNA) where: Base-Base interactions energy: -155.996 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.132 local terms energy: -110.275952 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -218.763714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.763714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.763714 (E_RNA) where: Base-Base interactions energy: -114.848 where: short stacking energy: -58.955 Base-Backbone interact. energy: -0.094 local terms energy: -103.821503 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -16.312 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -130.009125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.009125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.009125 (E_RNA) where: Base-Base interactions energy: -54.484 where: short stacking energy: -52.427 Base-Backbone interact. energy: -0.230 local terms energy: -75.294881 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -506.797404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.797404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.797404 (E_RNA) where: Base-Base interactions energy: -355.603 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.997 local terms energy: -150.197443 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -438.873281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.873281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.873281 (E_RNA) where: Base-Base interactions energy: -291.700 where: short stacking energy: -133.688 Base-Backbone interact. energy: 0.361 local terms energy: -147.535051 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -450.557949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.557949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.557949 (E_RNA) where: Base-Base interactions energy: -310.214 where: short stacking energy: -143.376 Base-Backbone interact. energy: 0.772 local terms energy: -141.115489 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -41.513 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -437.268184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.268184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.268184 (E_RNA) where: Base-Base interactions energy: -306.852 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.035 local terms energy: -130.381281 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -397.619310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.619310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.619310 (E_RNA) where: Base-Base interactions energy: -269.978 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.315 local terms energy: -127.326935 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -317.750328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.750328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.750328 (E_RNA) where: Base-Base interactions energy: -198.747 where: short stacking energy: -98.672 Base-Backbone interact. energy: -0.231 local terms energy: -118.772719 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -268.271725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.271725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.271725 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -77.701 Base-Backbone interact. energy: -0.455 local terms energy: -98.504700 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -269.730699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.730699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.730699 (E_RNA) where: Base-Base interactions energy: -168.083 where: short stacking energy: -77.474 Base-Backbone interact. energy: 0.308 local terms energy: -101.956240 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -236.098504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.098504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.098504 (E_RNA) where: Base-Base interactions energy: -135.949 where: short stacking energy: -81.945 Base-Backbone interact. energy: -1.108 local terms energy: -99.040869 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -133.897316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.897316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.897316 (E_RNA) where: Base-Base interactions energy: -52.272 where: short stacking energy: -40.351 Base-Backbone interact. energy: 0.022 local terms energy: -81.647844 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -483.223753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223753 (E_RNA) where: Base-Base interactions energy: -344.202 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.964 local terms energy: -138.057713 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -437.228366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.228366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.228366 (E_RNA) where: Base-Base interactions energy: -306.548 where: short stacking energy: -123.151 Base-Backbone interact. energy: 1.893 local terms energy: -132.573631 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -32.173 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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -446.438758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.438758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.438758 (E_RNA) where: Base-Base interactions energy: -296.910 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.235 local terms energy: -149.294319 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -446.590098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.590098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.590098 (E_RNA) where: Base-Base interactions energy: -299.309 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.188 local terms energy: -147.092555 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -40.729 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -416.624110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.624110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.624110 (E_RNA) where: Base-Base interactions energy: -286.137 where: short stacking energy: -123.693 Base-Backbone interact. energy: 0.797 local terms energy: -131.283801 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -324.865190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.865190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.865190 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.115 local terms energy: -129.948085 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -299.795865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.795865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.795865 (E_RNA) where: Base-Base interactions energy: -196.873 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.055 local terms energy: -102.868228 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -16.197 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -244.235797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235797 (E_RNA) where: Base-Base interactions energy: -142.180 where: short stacking energy: -71.079 Base-Backbone interact. energy: -1.071 local terms energy: -100.984568 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -219.095618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.095618 (E_RNA) where: Base-Base interactions energy: -130.587 where: short stacking energy: -65.609 Base-Backbone interact. energy: 1.838 local terms energy: -90.346843 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -14.038 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -142.914964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.914964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.914964 (E_RNA) where: Base-Base interactions energy: -58.051 where: short stacking energy: -29.131 Base-Backbone interact. energy: 2.219 local terms energy: -87.082451 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -14.403 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: 179 Temperature: 0.900000 Total energy: -483.042899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.042899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.042899 (E_RNA) where: Base-Base interactions energy: -339.733 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.084 local terms energy: -143.225920 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -38.238 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -442.432774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.432774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.432774 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.092 local terms energy: -147.713075 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -440.096600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.096600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.096600 (E_RNA) where: Base-Base interactions energy: -301.028 where: short stacking energy: -114.418 Base-Backbone interact. energy: -0.673 local terms energy: -138.395550 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -30.563 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: 179 Temperature: 1.050000 Total energy: -445.274682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.274682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.274682 (E_RNA) where: Base-Base interactions energy: -294.690 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.055 local terms energy: -150.528929 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -46.312 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -407.245738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.245738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.245738 (E_RNA) where: Base-Base interactions energy: -275.677 where: short stacking energy: -126.112 Base-Backbone interact. energy: -0.169 local terms energy: -131.399719 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -315.781010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.781010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.781010 (E_RNA) where: Base-Base interactions energy: -192.816 where: short stacking energy: -95.507 Base-Backbone interact. energy: -0.069 local terms energy: -122.896149 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -327.316881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.316881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.316881 (E_RNA) where: Base-Base interactions energy: -209.418 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.084 local terms energy: -117.814913 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -234.346188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.346188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.346188 (E_RNA) where: Base-Base interactions energy: -138.129 where: short stacking energy: -76.979 Base-Backbone interact. energy: -0.152 local terms energy: -96.065552 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -206.100897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.100897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.100897 (E_RNA) where: Base-Base interactions energy: -105.407 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.132 local terms energy: -100.561923 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -7.761 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -125.418335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.418335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.418335 (E_RNA) where: Base-Base interactions energy: -40.888 where: short stacking energy: -21.118 Base-Backbone interact. energy: 3.116 local terms energy: -87.646504 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -479.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.261459 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.784 local terms energy: -146.169401 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -442.515331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.515331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.515331 (E_RNA) where: Base-Base interactions energy: -303.968 where: short stacking energy: -140.924 Base-Backbone interact. energy: 0.195 local terms energy: -138.741863 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -40.658 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -452.472292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.472292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.472292 (E_RNA) where: Base-Base interactions energy: -296.000 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.325 local terms energy: -156.147585 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -395.159885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.159885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.159885 (E_RNA) where: Base-Base interactions energy: -274.689 where: short stacking energy: -121.353 Base-Backbone interact. energy: 2.389 local terms energy: -122.859548 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -28.027 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: 180 Temperature: 1.100000 Total energy: -401.615524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.615524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.615524 (E_RNA) where: Base-Base interactions energy: -267.115 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.717 local terms energy: -133.783371 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -312.265635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.265635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.265635 (E_RNA) where: Base-Base interactions energy: -183.984 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.365 local terms energy: -127.916493 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -320.545115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.545115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.545115 (E_RNA) where: Base-Base interactions energy: -203.133 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.898 local terms energy: -116.514005 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -22.093 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -250.670728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.670728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.670728 (E_RNA) where: Base-Base interactions energy: -159.922 where: short stacking energy: -88.743 Base-Backbone interact. energy: 1.374 local terms energy: -92.122927 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -225.560112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.560112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.560112 (E_RNA) where: Base-Base interactions energy: -125.493 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.912 local terms energy: -99.155150 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -127.657975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.657975 (E_RNA) where: Base-Base interactions energy: -43.947 where: short stacking energy: -31.396 Base-Backbone interact. energy: -0.741 local terms energy: -82.970329 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: 1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -471.629604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.629604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.629604 (E_RNA) where: Base-Base interactions energy: -332.725 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.836 local terms energy: -138.068404 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -443.830522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.830522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.830522 (E_RNA) where: Base-Base interactions energy: -315.533 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.151 local terms energy: -128.146376 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -430.200064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.200064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.200064 (E_RNA) where: Base-Base interactions energy: -288.473 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.248 local terms energy: -141.479312 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -434.262983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.262983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.262983 (E_RNA) where: Base-Base interactions energy: -300.357 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.675 local terms energy: -133.231157 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.419 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: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -389.763009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.763009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.763009 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -101.527 Base-Backbone interact. energy: -1.723 local terms energy: -128.267206 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -337.465257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.465257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.465257 (E_RNA) where: Base-Base interactions energy: -212.765 where: short stacking energy: -96.236 Base-Backbone interact. energy: -0.114 local terms energy: -124.586714 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -312.509916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.509916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.509916 (E_RNA) where: Base-Base interactions energy: -203.840 where: short stacking energy: -97.733 Base-Backbone interact. energy: 0.274 local terms energy: -108.944206 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -23.834 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -238.165779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.165779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.165779 (E_RNA) where: Base-Base interactions energy: -135.831 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.207 local terms energy: -102.128111 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -241.939287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.939287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.939287 (E_RNA) where: Base-Base interactions energy: -139.020 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.327 local terms energy: -102.591614 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -135.276162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.276162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.276162 (E_RNA) where: Base-Base interactions energy: -55.219 where: short stacking energy: -38.100 Base-Backbone interact. energy: 0.938 local terms energy: -80.995555 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: 1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -473.777213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.777213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.777213 (E_RNA) where: Base-Base interactions energy: -329.576 where: short stacking energy: -133.186 Base-Backbone interact. energy: 0.582 local terms energy: -144.782902 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -39.669 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -459.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.071072 (E_RNA) where: Base-Base interactions energy: -306.472 where: short stacking energy: -136.895 Base-Backbone interact. energy: 0.116 local terms energy: -152.715748 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -459.338857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.338857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.338857 (E_RNA) where: Base-Base interactions energy: -315.282 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.014 local terms energy: -144.042750 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -416.002711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.002711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.002711 (E_RNA) where: Base-Base interactions energy: -277.150 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.203 local terms energy: -138.649975 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -33.595 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -370.272731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.272731 (E_RNA) where: Base-Base interactions energy: -268.326 where: short stacking energy: -93.822 Base-Backbone interact. energy: -1.096 local terms energy: -100.850080 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -19.292 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -337.138036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.138036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.138036 (E_RNA) where: Base-Base interactions energy: -215.294 where: short stacking energy: -109.855 Base-Backbone interact. energy: 1.378 local terms energy: -123.222529 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -298.006676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.006676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.006676 (E_RNA) where: Base-Base interactions energy: -193.471 where: short stacking energy: -99.960 Base-Backbone interact. energy: 0.431 local terms energy: -104.966753 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -17.127 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -228.356735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356735 (E_RNA) where: Base-Base interactions energy: -128.939 where: short stacking energy: -73.123 Base-Backbone interact. energy: -0.422 local terms energy: -98.995279 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -186.082540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.082540 (E_RNA) where: Base-Base interactions energy: -112.069 where: short stacking energy: -57.673 Base-Backbone interact. energy: -0.538 local terms energy: -73.474911 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: 0.060 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -123.391509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.391509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.391509 (E_RNA) where: Base-Base interactions energy: -46.559 where: short stacking energy: -35.302 Base-Backbone interact. energy: 0.094 local terms energy: -76.926530 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: 3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -491.387924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.387924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.387924 (E_RNA) where: Base-Base interactions energy: -344.611 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.927 local terms energy: -145.849929 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -457.724683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.724683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.724683 (E_RNA) where: Base-Base interactions energy: -308.727 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.002 local terms energy: -148.995168 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -451.259501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.259501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.259501 (E_RNA) where: Base-Base interactions energy: -312.710 where: short stacking energy: -145.761 Base-Backbone interact. energy: 0.224 local terms energy: -138.772968 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -413.242566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.242566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.242566 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.739 local terms energy: -114.047919 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -423.932728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.932728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.932728 (E_RNA) where: Base-Base interactions energy: -285.009 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.319 local terms energy: -138.605182 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -320.404425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.404425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.404425 (E_RNA) where: Base-Base interactions energy: -209.828 where: short stacking energy: -86.488 Base-Backbone interact. energy: -1.104 local terms energy: -109.471936 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -24.539 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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -281.272594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.272594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.272594 (E_RNA) where: Base-Base interactions energy: -177.275 where: short stacking energy: -85.468 Base-Backbone interact. energy: 1.300 local terms energy: -105.297711 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -192.417114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.417114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.417114 (E_RNA) where: Base-Base interactions energy: -105.379 where: short stacking energy: -61.408 Base-Backbone interact. energy: -0.216 local terms energy: -86.821685 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -10.287 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -152.292127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.292127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.292127 (E_RNA) where: Base-Base interactions energy: -71.250 where: short stacking energy: -44.302 Base-Backbone interact. energy: -1.198 local terms energy: -79.843740 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -136.789205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.789205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.789205 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -29.745 Base-Backbone interact. energy: -0.323 local terms energy: -95.672839 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -1.425 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: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -479.362758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.362758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.362758 (E_RNA) where: Base-Base interactions energy: -340.349 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.817 local terms energy: -138.196558 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -446.640465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.640465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.640465 (E_RNA) where: Base-Base interactions energy: -302.089 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.002 local terms energy: -144.550158 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -42.708 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -403.889927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.889927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.889927 (E_RNA) where: Base-Base interactions energy: -276.117 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.775 local terms energy: -126.998279 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -25.435 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: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -444.543414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.543414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.543414 (E_RNA) where: Base-Base interactions energy: -303.046 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.074 local terms energy: -141.422846 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -417.298464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.298464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.298464 (E_RNA) where: Base-Base interactions energy: -281.585 where: short stacking energy: -122.973 Base-Backbone interact. energy: 0.357 local terms energy: -136.070132 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -310.733317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.733317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.733317 (E_RNA) where: Base-Base interactions energy: -200.830 where: short stacking energy: -94.132 Base-Backbone interact. energy: -0.456 local terms energy: -109.446943 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -271.438605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.438605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.438605 (E_RNA) where: Base-Base interactions energy: -165.005 where: short stacking energy: -76.390 Base-Backbone interact. energy: -0.470 local terms energy: -105.963482 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -231.623481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.623481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.623481 (E_RNA) where: Base-Base interactions energy: -128.339 where: short stacking energy: -67.938 Base-Backbone interact. energy: 0.582 local terms energy: -103.866103 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -9.115 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -145.112475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.112475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.112475 (E_RNA) where: Base-Base interactions energy: -74.586 where: short stacking energy: -48.090 Base-Backbone interact. energy: -0.204 local terms energy: -70.322760 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: 0.189 tors. eta vs tors. theta energy: -2.470 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -138.553165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.553165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.553165 (E_RNA) where: Base-Base interactions energy: -54.640 where: short stacking energy: -48.878 Base-Backbone interact. energy: -0.383 local terms energy: -83.530397 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: 0.331 tors. eta vs tors. theta energy: -9.175 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -490.886670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.886670 (E_RNA) where: Base-Base interactions energy: -344.724 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.293 local terms energy: -145.869457 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -458.241106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.241106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.241106 (E_RNA) where: Base-Base interactions energy: -311.946 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.007 local terms energy: -146.287533 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -43.629 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -416.492593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.492593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.492593 (E_RNA) where: Base-Base interactions energy: -286.223 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.887 local terms energy: -129.383211 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -437.195872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.195872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.195872 (E_RNA) where: Base-Base interactions energy: -290.312 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.028 local terms energy: -146.856346 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -43.505 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: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -421.890007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.890007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.890007 (E_RNA) where: Base-Base interactions energy: -290.992 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.065 local terms energy: -130.833370 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -258.736371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.736371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.736371 (E_RNA) where: Base-Base interactions energy: -143.645 where: short stacking energy: -79.258 Base-Backbone interact. energy: -0.283 local terms energy: -114.807951 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -287.712029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.712029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.712029 (E_RNA) where: Base-Base interactions energy: -180.609 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.048 local terms energy: -107.054396 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -263.387785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.387785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.387785 (E_RNA) where: Base-Base interactions energy: -146.068 where: short stacking energy: -78.412 Base-Backbone interact. energy: -0.413 local terms energy: -116.906208 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -135.527919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.527919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.527919 (E_RNA) where: Base-Base interactions energy: -58.514 where: short stacking energy: -31.179 Base-Backbone interact. energy: -0.540 local terms energy: -76.474011 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -133.065877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.065877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.065877 (E_RNA) where: Base-Base interactions energy: -40.472 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.200 local terms energy: -92.394142 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -0.928 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -481.158263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.158263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.158263 (E_RNA) where: Base-Base interactions energy: -335.832 where: short stacking energy: -140.710 Base-Backbone interact. energy: 1.296 local terms energy: -146.622267 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -35.001 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -453.784155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.784155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.784155 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.055 local terms energy: -141.266408 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -42.344 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -450.849141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.849141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.849141 (E_RNA) where: Base-Base interactions energy: -305.935 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.187 local terms energy: -144.727404 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -395.695946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.695946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.695946 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -116.021 Base-Backbone interact. energy: 0.619 local terms energy: -123.170255 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -28.967 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -402.337505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.337505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.337505 (E_RNA) where: Base-Base interactions energy: -273.648 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.301 local terms energy: -128.388708 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -267.268377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.268377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.268377 (E_RNA) where: Base-Base interactions energy: -149.758 where: short stacking energy: -90.052 Base-Backbone interact. energy: -0.353 local terms energy: -117.157492 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -14.237 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -267.405967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.405967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.405967 (E_RNA) where: Base-Base interactions energy: -150.385 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.547 local terms energy: -116.474078 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -21.124 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -283.674223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.674223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.674223 (E_RNA) where: Base-Base interactions energy: -178.130 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.794 local terms energy: -104.749977 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -143.740179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.740179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.740179 (E_RNA) where: Base-Base interactions energy: -61.033 where: short stacking energy: -37.957 Base-Backbone interact. energy: 0.471 local terms energy: -83.178344 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -5.027 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -128.045895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.045895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.045895 (E_RNA) where: Base-Base interactions energy: -37.837 where: short stacking energy: -32.167 Base-Backbone interact. energy: -1.271 local terms energy: -88.937739 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -477.977039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.977039 (E_RNA) where: Base-Base interactions energy: -332.861 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.196 local terms energy: -144.919631 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -464.609378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.609378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.609378 (E_RNA) where: Base-Base interactions energy: -312.730 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.024 local terms energy: -151.855127 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -452.750625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.750625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.750625 (E_RNA) where: Base-Base interactions energy: -304.150 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.084 local terms energy: -148.516040 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -44.628 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -419.433840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.433840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.433840 (E_RNA) where: Base-Base interactions energy: -298.313 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.914 local terms energy: -120.206737 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -425.907426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.907426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907426 (E_RNA) where: Base-Base interactions energy: -295.111 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.333 local terms energy: -130.463434 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -274.969404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.969404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.969404 (E_RNA) where: Base-Base interactions energy: -155.222 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.273 local terms energy: -119.474649 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -280.257944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.257944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.257944 (E_RNA) where: Base-Base interactions energy: -160.474 where: short stacking energy: -102.525 Base-Backbone interact. energy: 0.242 local terms energy: -120.025628 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -307.464264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.464264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.464264 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -95.788 Base-Backbone interact. energy: -0.780 local terms energy: -106.077071 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -148.351528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.351528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.351528 (E_RNA) where: Base-Base interactions energy: -47.649 where: short stacking energy: -45.657 Base-Backbone interact. energy: -0.801 local terms energy: -99.901884 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -138.076177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.076177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.076177 (E_RNA) where: Base-Base interactions energy: -53.539 where: short stacking energy: -41.279 Base-Backbone interact. energy: -0.182 local terms energy: -84.354915 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -463.685754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.685754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.685754 (E_RNA) where: Base-Base interactions energy: -319.440 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.013 local terms energy: -144.232212 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -44.496 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: 188 Temperature: 0.950000 Total energy: -464.169744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.169744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.169744 (E_RNA) where: Base-Base interactions energy: -333.583 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.568 local terms energy: -130.019252 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -444.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.616067 (E_RNA) where: Base-Base interactions energy: -302.853 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.412 local terms energy: -141.351268 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -425.081000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.081000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.081000 (E_RNA) where: Base-Base interactions energy: -291.466 where: short stacking energy: -125.051 Base-Backbone interact. energy: -0.872 local terms energy: -132.742769 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -421.780204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.780204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.780204 (E_RNA) where: Base-Base interactions energy: -284.092 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.124 local terms energy: -137.564423 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -38.293 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -280.943660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.943660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.943660 (E_RNA) where: Base-Base interactions energy: -169.299 where: short stacking energy: -85.047 Base-Backbone interact. energy: -0.505 local terms energy: -111.139239 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -311.413389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.413389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.413389 (E_RNA) where: Base-Base interactions energy: -200.536 where: short stacking energy: -92.768 Base-Backbone interact. energy: 0.885 local terms energy: -111.761620 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -247.539983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.539983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.539983 (E_RNA) where: Base-Base interactions energy: -141.707 where: short stacking energy: -86.338 Base-Backbone interact. energy: -0.909 local terms energy: -104.923272 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -15.756 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -127.874819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.874819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.874819 (E_RNA) where: Base-Base interactions energy: -49.172 where: short stacking energy: -30.909 Base-Backbone interact. energy: -1.879 local terms energy: -76.824448 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -12.697 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -182.108320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.108320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.108320 (E_RNA) where: Base-Base interactions energy: -91.332 where: short stacking energy: -54.742 Base-Backbone interact. energy: -0.382 local terms energy: -90.394202 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -458.443312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.443312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.443312 (E_RNA) where: Base-Base interactions energy: -304.601 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.144 local terms energy: -153.698273 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.175 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -479.742226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.742226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.742226 (E_RNA) where: Base-Base interactions energy: -331.531 where: short stacking energy: -133.274 Base-Backbone interact. energy: -0.441 local terms energy: -147.769712 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -441.425533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.425533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.425533 (E_RNA) where: Base-Base interactions energy: -297.034 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.654 local terms energy: -143.737046 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -423.503303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.503303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.503303 (E_RNA) where: Base-Base interactions energy: -286.384 where: short stacking energy: -120.061 Base-Backbone interact. energy: -1.407 local terms energy: -135.711720 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -414.533599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.533599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.533599 (E_RNA) where: Base-Base interactions energy: -290.755 where: short stacking energy: -133.812 Base-Backbone interact. energy: 1.554 local terms energy: -125.332123 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -266.301830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.301830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.301830 (E_RNA) where: Base-Base interactions energy: -160.692 where: short stacking energy: -75.988 Base-Backbone interact. energy: -1.031 local terms energy: -104.578309 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -319.926666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.926666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.926666 (E_RNA) where: Base-Base interactions energy: -197.070 where: short stacking energy: -105.584 Base-Backbone interact. energy: -0.365 local terms energy: -122.491950 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -223.873179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.873179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.873179 (E_RNA) where: Base-Base interactions energy: -121.327 where: short stacking energy: -72.569 Base-Backbone interact. energy: 0.855 local terms energy: -103.401056 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -139.736355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.736355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.736355 (E_RNA) where: Base-Base interactions energy: -61.967 where: short stacking energy: -41.143 Base-Backbone interact. energy: -1.437 local terms energy: -76.332289 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: 3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -162.517808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.517808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.517808 (E_RNA) where: Base-Base interactions energy: -72.038 where: short stacking energy: -47.195 Base-Backbone interact. energy: -0.167 local terms energy: -90.312834 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -6.310 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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -457.275384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.275384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.275384 (E_RNA) where: Base-Base interactions energy: -301.417 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.082 local terms energy: -155.776310 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -45.407 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: 190 Temperature: 0.950000 Total energy: -467.482725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.482725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.482725 (E_RNA) where: Base-Base interactions energy: -334.167 where: short stacking energy: -134.519 Base-Backbone interact. energy: -0.796 local terms energy: -132.519480 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -427.839572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.839572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.839572 (E_RNA) where: Base-Base interactions energy: -289.498 where: short stacking energy: -119.775 Base-Backbone interact. energy: 0.098 local terms energy: -138.438735 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -34.414 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -428.591315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.591315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.591315 (E_RNA) where: Base-Base interactions energy: -285.751 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.290 local terms energy: -142.550512 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -444.641353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.641353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.641353 (E_RNA) where: Base-Base interactions energy: -297.126 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.752 local terms energy: -146.763806 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -273.194836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.194836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.194836 (E_RNA) where: Base-Base interactions energy: -169.877 where: short stacking energy: -98.805 Base-Backbone interact. energy: 0.922 local terms energy: -104.239360 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -18.154 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -313.202156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.202156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.202156 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -104.113 Base-Backbone interact. energy: -0.040 local terms energy: -109.434266 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -27.868 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -225.562628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.562628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.562628 (E_RNA) where: Base-Base interactions energy: -118.962 where: short stacking energy: -67.393 Base-Backbone interact. energy: -0.333 local terms energy: -106.267415 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -183.522859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.522859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.522859 (E_RNA) where: Base-Base interactions energy: -97.097 where: short stacking energy: -52.053 Base-Backbone interact. energy: -0.809 local terms energy: -85.616864 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -114.756776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.756776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.756776 (E_RNA) where: Base-Base interactions energy: -36.769 where: short stacking energy: -33.290 Base-Backbone interact. energy: -0.051 local terms energy: -77.937507 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: 2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -466.105261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.105261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.105261 (E_RNA) where: Base-Base interactions energy: -312.632 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.041 local terms energy: -153.431343 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -480.740649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.740649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740649 (E_RNA) where: Base-Base interactions energy: -343.959 where: short stacking energy: -138.107 Base-Backbone interact. energy: 2.095 local terms energy: -138.877120 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -39.829 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -410.551956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.551956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.551956 (E_RNA) where: Base-Base interactions energy: -276.320 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.967 local terms energy: -133.264484 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -31.909 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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -438.808358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.808358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.808358 (E_RNA) where: Base-Base interactions energy: -296.922 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.395 local terms energy: -141.491420 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -427.787452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.787452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.787452 (E_RNA) where: Base-Base interactions energy: -291.279 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.238 local terms energy: -136.270217 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -332.284618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.284618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.284618 (E_RNA) where: Base-Base interactions energy: -204.869 where: short stacking energy: -102.514 Base-Backbone interact. energy: 0.747 local terms energy: -128.162674 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -293.153259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.153259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.153259 (E_RNA) where: Base-Base interactions energy: -195.143 where: short stacking energy: -92.240 Base-Backbone interact. energy: 2.432 local terms energy: -100.442219 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -15.613 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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -220.215618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.215618 (E_RNA) where: Base-Base interactions energy: -121.401 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.090 local terms energy: -98.724696 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -172.319044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.319044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.319044 (E_RNA) where: Base-Base interactions energy: -86.536 where: short stacking energy: -47.938 Base-Backbone interact. energy: 0.638 local terms energy: -86.421121 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -4.669 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -122.673358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.673358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.673358 (E_RNA) where: Base-Base interactions energy: -34.448 where: short stacking energy: -32.319 Base-Backbone interact. energy: -0.391 local terms energy: -87.834405 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -485.019325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.019325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.019325 (E_RNA) where: Base-Base interactions energy: -344.074 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.483 local terms energy: -140.461928 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -38.768 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -451.988014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.988014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.988014 (E_RNA) where: Base-Base interactions energy: -315.424 where: short stacking energy: -144.642 Base-Backbone interact. energy: 0.948 local terms energy: -137.512365 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -442.348174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.348174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.348174 (E_RNA) where: Base-Base interactions energy: -299.990 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.642 local terms energy: -141.716143 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -398.051335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.051335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.051335 (E_RNA) where: Base-Base interactions energy: -271.708 where: short stacking energy: -115.242 Base-Backbone interact. energy: 0.664 local terms energy: -127.007001 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -24.834 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -351.990831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.990831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.990831 (E_RNA) where: Base-Base interactions energy: -229.031 where: short stacking energy: -100.590 Base-Backbone interact. energy: -0.464 local terms energy: -122.495965 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -416.686744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.686744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.686744 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.929 local terms energy: -137.639798 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -299.365411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.365411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.365411 (E_RNA) where: Base-Base interactions energy: -195.855 where: short stacking energy: -99.694 Base-Backbone interact. energy: -0.356 local terms energy: -103.154650 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -231.263340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.263340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.263340 (E_RNA) where: Base-Base interactions energy: -139.265 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.680 local terms energy: -91.318873 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -129.103476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.103476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.103476 (E_RNA) where: Base-Base interactions energy: -48.499 where: short stacking energy: -40.069 Base-Backbone interact. energy: 0.446 local terms energy: -81.050499 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: 2.665 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -188.508660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.508660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.508660 (E_RNA) where: Base-Base interactions energy: -97.980 where: short stacking energy: -59.167 Base-Backbone interact. energy: 0.841 local terms energy: -91.369340 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -490.263175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.263175 (E_RNA) where: Base-Base interactions energy: -348.094 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.714 local terms energy: -141.455330 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -457.960092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.960092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.960092 (E_RNA) where: Base-Base interactions energy: -306.110 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.093 local terms energy: -151.757600 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -449.889089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.889089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.889089 (E_RNA) where: Base-Base interactions energy: -287.696 where: short stacking energy: -132.799 Base-Backbone interact. energy: 1.836 local terms energy: -164.029840 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -386.671533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.671533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.671533 (E_RNA) where: Base-Base interactions energy: -261.742 where: short stacking energy: -111.965 Base-Backbone interact. energy: -0.361 local terms energy: -124.569128 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -332.880187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.880187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.880187 (E_RNA) where: Base-Base interactions energy: -208.810 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.023 local terms energy: -124.047439 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -420.143878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.143878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.143878 (E_RNA) where: Base-Base interactions energy: -286.957 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.441 local terms energy: -132.746585 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -295.587076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.587076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.587076 (E_RNA) where: Base-Base interactions energy: -186.000 where: short stacking energy: -94.415 Base-Backbone interact. energy: -0.250 local terms energy: -109.337389 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -17.053 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -257.860849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.860849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.860849 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -75.944 Base-Backbone interact. energy: -1.220 local terms energy: -109.035635 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -17.107 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: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -126.327471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.327471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.327471 (E_RNA) where: Base-Base interactions energy: -45.454 where: short stacking energy: -45.454 Base-Backbone interact. energy: -0.025 local terms energy: -80.848708 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -175.252885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.252885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.252885 (E_RNA) where: Base-Base interactions energy: -84.554 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.356 local terms energy: -90.342868 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -489.707679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.707679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.707679 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -144.523 Base-Backbone interact. energy: 0.835 local terms energy: -139.479801 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -39.686 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -461.994044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.994044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.994044 (E_RNA) where: Base-Base interactions energy: -307.771 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.046 local terms energy: -154.177436 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -449.651489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.651489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.651489 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.008 local terms energy: -143.262821 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -407.239558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.239558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.239558 (E_RNA) where: Base-Base interactions energy: -278.779 where: short stacking energy: -110.494 Base-Backbone interact. energy: -1.458 local terms energy: -127.002243 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -26.814 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: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -415.841506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.841506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.841506 (E_RNA) where: Base-Base interactions energy: -293.614 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.406 local terms energy: -121.821833 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -36.945 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: 194 Temperature: 1.150000 Total energy: -325.874594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.874594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.874594 (E_RNA) where: Base-Base interactions energy: -205.547 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.146 local terms energy: -120.181333 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -292.993550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.993550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.993550 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -84.758 Base-Backbone interact. energy: -0.495 local terms energy: -115.440778 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -20.350 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -223.128286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.128286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.128286 (E_RNA) where: Base-Base interactions energy: -131.171 where: short stacking energy: -62.704 Base-Backbone interact. energy: 0.649 local terms energy: -92.605744 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -146.477142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.477142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.477142 (E_RNA) where: Base-Base interactions energy: -68.728 where: short stacking energy: -36.505 Base-Backbone interact. energy: -1.256 local terms energy: -76.492470 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -124.107775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.107775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.107775 (E_RNA) where: Base-Base interactions energy: -51.628 where: short stacking energy: -32.055 Base-Backbone interact. energy: 3.114 local terms energy: -75.594362 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -487.783342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.783342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.783342 (E_RNA) where: Base-Base interactions energy: -348.807 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.708 local terms energy: -138.268324 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -448.645049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.645049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.645049 (E_RNA) where: Base-Base interactions energy: -303.274 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.107 local terms energy: -145.264210 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -449.760359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.760359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.760359 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -135.573 Base-Backbone interact. energy: 0.993 local terms energy: -150.102028 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -420.741209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.741209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.741209 (E_RNA) where: Base-Base interactions energy: -282.775 where: short stacking energy: -125.710 Base-Backbone interact. energy: -0.693 local terms energy: -137.273160 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -417.123463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.123463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.123463 (E_RNA) where: Base-Base interactions energy: -279.195 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.013 local terms energy: -137.915568 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -318.499844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.499844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.499844 (E_RNA) where: Base-Base interactions energy: -206.598 where: short stacking energy: -99.629 Base-Backbone interact. energy: -0.416 local terms energy: -111.486438 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -276.397154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.397154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.397154 (E_RNA) where: Base-Base interactions energy: -160.350 where: short stacking energy: -76.926 Base-Backbone interact. energy: 0.282 local terms energy: -116.329435 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -23.458 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -223.004383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.004383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.004383 (E_RNA) where: Base-Base interactions energy: -125.131 where: short stacking energy: -77.621 Base-Backbone interact. energy: -0.724 local terms energy: -97.148732 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -7.621 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -137.141015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.141015 (E_RNA) where: Base-Base interactions energy: -46.097 where: short stacking energy: -43.577 Base-Backbone interact. energy: 0.318 local terms energy: -91.361289 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.171 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: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.724142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.724142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.724142 (E_RNA) where: Base-Base interactions energy: -52.996 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.637 local terms energy: -80.090980 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: 0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -454.220512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.220512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.220512 (E_RNA) where: Base-Base interactions energy: -299.797 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.078 local terms energy: -154.345409 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -45.213 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: 196 Temperature: 0.950000 Total energy: -474.077927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.077927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.077927 (E_RNA) where: Base-Base interactions energy: -332.286 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.404 local terms energy: -141.387215 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -34.770 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -449.273996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.273996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.273996 (E_RNA) where: Base-Base interactions energy: -298.746 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.031 local terms energy: -150.497001 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -420.326352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.326352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.326352 (E_RNA) where: Base-Base interactions energy: -287.527 where: short stacking energy: -127.484 Base-Backbone interact. energy: 1.291 local terms energy: -134.089547 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -441.723935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.723935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.723935 (E_RNA) where: Base-Base interactions energy: -300.718 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.263 local terms energy: -140.742609 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -321.119097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.119097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.119097 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -102.918 Base-Backbone interact. energy: -0.519 local terms energy: -121.236186 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -24.488 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -298.925219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.925219 (E_RNA) where: Base-Base interactions energy: -188.973 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.507 local terms energy: -109.445635 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -235.325122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.325122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.325122 (E_RNA) where: Base-Base interactions energy: -130.719 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.805 local terms energy: -103.801856 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -133.430490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.430490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.430490 (E_RNA) where: Base-Base interactions energy: -44.509 where: short stacking energy: -41.308 Base-Backbone interact. energy: -2.596 local terms energy: -86.324896 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -127.019371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.019371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.019371 (E_RNA) where: Base-Base interactions energy: -37.006 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.414 local terms energy: -89.599820 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -461.767568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.767568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.767568 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.019 local terms energy: -156.399960 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -472.312410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.312410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.312410 (E_RNA) where: Base-Base interactions energy: -323.378 where: short stacking energy: -132.575 Base-Backbone interact. energy: 0.106 local terms energy: -149.040450 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -449.889805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.889805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.889805 (E_RNA) where: Base-Base interactions energy: -305.072 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.012 local terms energy: -144.806472 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -44.409 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: 197 Temperature: 1.050000 Total energy: -422.830823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.830823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.830823 (E_RNA) where: Base-Base interactions energy: -285.039 where: short stacking energy: -108.826 Base-Backbone interact. energy: -1.153 local terms energy: -136.638614 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -439.133624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.133624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.133624 (E_RNA) where: Base-Base interactions energy: -298.448 where: short stacking energy: -143.471 Base-Backbone interact. energy: -0.093 local terms energy: -140.592133 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -38.725 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -317.770195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.770195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.770195 (E_RNA) where: Base-Base interactions energy: -204.448 where: short stacking energy: -103.042 Base-Backbone interact. energy: -0.449 local terms energy: -112.873414 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -315.487376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.487376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.487376 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.165 local terms energy: -115.258944 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -249.541199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.541199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.541199 (E_RNA) where: Base-Base interactions energy: -153.712 where: short stacking energy: -90.542 Base-Backbone interact. energy: 0.517 local terms energy: -96.346582 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -13.320 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -163.554072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.554072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.554072 (E_RNA) where: Base-Base interactions energy: -78.995 where: short stacking energy: -43.286 Base-Backbone interact. energy: 6.091 local terms energy: -90.649811 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -3.514 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: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -132.601429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.601429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.601429 (E_RNA) where: Base-Base interactions energy: -48.291 where: short stacking energy: -47.767 Base-Backbone interact. energy: -0.103 local terms energy: -84.206945 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -470.960569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.960569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.960569 (E_RNA) where: Base-Base interactions energy: -333.634 where: short stacking energy: -135.072 Base-Backbone interact. energy: -0.492 local terms energy: -136.835038 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -451.722387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.722387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.722387 (E_RNA) where: Base-Base interactions energy: -297.862 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.028 local terms energy: -153.832455 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -441.082113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.082113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.082113 (E_RNA) where: Base-Base interactions energy: -298.367 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.534 local terms energy: -142.181305 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -419.619971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.619971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.619971 (E_RNA) where: Base-Base interactions energy: -299.811 where: short stacking energy: -127.861 Base-Backbone interact. energy: -1.080 local terms energy: -118.729548 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -31.810 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -428.590118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.590118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.590118 (E_RNA) where: Base-Base interactions energy: -299.530 where: short stacking energy: -140.087 Base-Backbone interact. energy: 0.538 local terms energy: -129.598266 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -41.094 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -320.842315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.842315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.842315 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.859 local terms energy: -123.867111 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -314.433675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.433675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.433675 (E_RNA) where: Base-Base interactions energy: -203.919 where: short stacking energy: -104.350 Base-Backbone interact. energy: -0.598 local terms energy: -109.917498 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -27.281 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -231.231757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.231757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.231757 (E_RNA) where: Base-Base interactions energy: -134.360 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.152 local terms energy: -96.719601 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -128.035917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.035917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.035917 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.057 local terms energy: -79.619323 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: 4.824 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -149.502747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.502747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.502747 (E_RNA) where: Base-Base interactions energy: -70.680 where: short stacking energy: -44.640 Base-Backbone interact. energy: -1.211 local terms energy: -77.611228 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -477.891863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.891863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.891863 (E_RNA) where: Base-Base interactions energy: -344.512 where: short stacking energy: -135.626 Base-Backbone interact. energy: 0.355 local terms energy: -133.735053 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -453.713707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.713707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.713707 (E_RNA) where: Base-Base interactions energy: -308.834 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.013 local terms energy: -144.866758 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.070 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: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -449.836478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.836478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.836478 (E_RNA) where: Base-Base interactions energy: -294.466 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.008 local terms energy: -155.361863 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -405.677378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.677378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.677378 (E_RNA) where: Base-Base interactions energy: -274.858 where: short stacking energy: -124.895 Base-Backbone interact. energy: -2.536 local terms energy: -128.282583 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -29.209 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: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -414.743237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.743237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.743237 (E_RNA) where: Base-Base interactions energy: -285.316 where: short stacking energy: -134.880 Base-Backbone interact. energy: 2.306 local terms energy: -131.733090 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -334.980525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.980525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.980525 (E_RNA) where: Base-Base interactions energy: -218.773 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.320 local terms energy: -115.887515 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -276.571841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.571841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.571841 (E_RNA) where: Base-Base interactions energy: -180.753 where: short stacking energy: -77.427 Base-Backbone interact. energy: 2.909 local terms energy: -98.726917 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -233.708075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.708075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.708075 (E_RNA) where: Base-Base interactions energy: -149.581 where: short stacking energy: -86.113 Base-Backbone interact. energy: 0.156 local terms energy: -84.283441 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -143.302744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.302744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.302744 (E_RNA) where: Base-Base interactions energy: -50.456 where: short stacking energy: -37.181 Base-Backbone interact. energy: -0.815 local terms energy: -92.031839 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -0.853 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -133.587858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.587858 (E_RNA) where: Base-Base interactions energy: -50.452 where: short stacking energy: -35.689 Base-Backbone interact. energy: 1.493 local terms energy: -84.628860 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: 4.284 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -463.155967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.155967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.155967 (E_RNA) where: Base-Base interactions energy: -315.806 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.362 local terms energy: -146.988481 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -471.291306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.291306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291306 (E_RNA) where: Base-Base interactions energy: -333.085 where: short stacking energy: -131.656 Base-Backbone interact. energy: 2.160 local terms energy: -140.366411 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -452.286327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286327 (E_RNA) where: Base-Base interactions energy: -304.883 where: short stacking energy: -144.488 Base-Backbone interact. energy: 1.779 local terms energy: -149.182249 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -428.987994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.987994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.987994 (E_RNA) where: Base-Base interactions energy: -305.299 where: short stacking energy: -123.019 Base-Backbone interact. energy: 0.302 local terms energy: -123.990892 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -25.785 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: 200 Temperature: 1.100000 Total energy: -421.474237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.474237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.474237 (E_RNA) where: Base-Base interactions energy: -286.048 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.558 local terms energy: -134.868642 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -343.350099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.350099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.350099 (E_RNA) where: Base-Base interactions energy: -220.387 where: short stacking energy: -105.044 Base-Backbone interact. energy: -1.192 local terms energy: -121.770581 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -28.008 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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -269.404913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.404913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.404913 (E_RNA) where: Base-Base interactions energy: -162.880 where: short stacking energy: -63.450 Base-Backbone interact. energy: 0.078 local terms energy: -106.603245 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -8.476 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -236.548381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.548381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.548381 (E_RNA) where: Base-Base interactions energy: -127.242 where: short stacking energy: -69.446 Base-Backbone interact. energy: -0.938 local terms energy: -108.367966 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -141.570700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.570700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.570700 (E_RNA) where: Base-Base interactions energy: -49.949 where: short stacking energy: -46.686 Base-Backbone interact. energy: 1.578 local terms energy: -93.199603 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -5.896 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -139.295311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.295311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.295311 (E_RNA) where: Base-Base interactions energy: -54.186 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.507 local terms energy: -84.601907 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -458.694243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.694243 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.414 local terms energy: -154.551160 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -42.496 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: 201 Temperature: 0.950000 Total energy: -462.861734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.861734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.861734 (E_RNA) where: Base-Base interactions energy: -333.313 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.372 local terms energy: -129.176907 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -32.138 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -435.515115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.515115 (E_RNA) where: Base-Base interactions energy: -301.019 where: short stacking energy: -137.061 Base-Backbone interact. energy: -0.302 local terms energy: -134.193882 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -436.862470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.862470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.862470 (E_RNA) where: Base-Base interactions energy: -292.156 where: short stacking energy: -135.905 Base-Backbone interact. energy: -0.504 local terms energy: -144.202134 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -401.319996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.319996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.319996 (E_RNA) where: Base-Base interactions energy: -271.588 where: short stacking energy: -117.192 Base-Backbone interact. energy: -0.165 local terms energy: -129.566777 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -335.595038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.595038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.595038 (E_RNA) where: Base-Base interactions energy: -231.967 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.283 local terms energy: -103.344501 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -264.832815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.832815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.832815 (E_RNA) where: Base-Base interactions energy: -155.337 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.519 local terms energy: -108.976650 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -242.606035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.606035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.606035 (E_RNA) where: Base-Base interactions energy: -138.645 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.403 local terms energy: -103.558297 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -11.521 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -134.646820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.646820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.646820 (E_RNA) where: Base-Base interactions energy: -58.305 where: short stacking energy: -35.111 Base-Backbone interact. energy: -0.280 local terms energy: -76.062559 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: 5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -131.297240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.297240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.297240 (E_RNA) where: Base-Base interactions energy: -39.598 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.049 local terms energy: -91.650983 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -468.997185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.997185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.997185 (E_RNA) where: Base-Base interactions energy: -327.005 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.350 local terms energy: -141.642753 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -31.621 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -452.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.491344 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -132.419 Base-Backbone interact. energy: -0.808 local terms energy: -143.005139 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -440.819882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.819882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.819882 (E_RNA) where: Base-Base interactions energy: -285.598 where: short stacking energy: -137.855 Base-Backbone interact. energy: 0.134 local terms energy: -155.356280 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -411.577190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.577190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.577190 (E_RNA) where: Base-Base interactions energy: -269.081 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.154 local terms energy: -142.342114 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -392.778647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.778647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.778647 (E_RNA) where: Base-Base interactions energy: -264.229 where: short stacking energy: -112.477 Base-Backbone interact. energy: 1.494 local terms energy: -130.044102 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -314.529707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.529707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.529707 (E_RNA) where: Base-Base interactions energy: -191.070 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.911 local terms energy: -122.548174 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -23.174 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -245.714540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.714540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.714540 (E_RNA) where: Base-Base interactions energy: -149.968 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.175 local terms energy: -95.572036 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -220.922777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.922777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.922777 (E_RNA) where: Base-Base interactions energy: -131.457 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.397 local terms energy: -89.069175 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -146.798207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.798207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.798207 (E_RNA) where: Base-Base interactions energy: -52.547 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.256 local terms energy: -93.995404 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -121.175862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.175862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.175862 (E_RNA) where: Base-Base interactions energy: -41.895 where: short stacking energy: -34.228 Base-Backbone interact. energy: -0.722 local terms energy: -78.558773 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -477.499854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.499854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.499854 (E_RNA) where: Base-Base interactions energy: -342.478 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.161 local terms energy: -134.860830 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -453.905811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.905811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.905811 (E_RNA) where: Base-Base interactions energy: -305.024 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.002 local terms energy: -148.879862 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -43.615 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -440.237366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.237366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.237366 (E_RNA) where: Base-Base interactions energy: -301.432 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.257 local terms energy: -138.548378 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.915 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -417.999502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.999502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.999502 (E_RNA) where: Base-Base interactions energy: -283.605 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.096 local terms energy: -134.298442 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -406.237876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.237876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.237876 (E_RNA) where: Base-Base interactions energy: -285.610 where: short stacking energy: -115.777 Base-Backbone interact. energy: 0.422 local terms energy: -121.050268 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -251.188826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.188826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.188826 (E_RNA) where: Base-Base interactions energy: -143.569 where: short stacking energy: -72.844 Base-Backbone interact. energy: 0.578 local terms energy: -108.198242 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -320.073886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.073886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.073886 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.353 local terms energy: -101.969824 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -224.796251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.796251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.796251 (E_RNA) where: Base-Base interactions energy: -123.733 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.504 local terms energy: -100.558962 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -8.253 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -140.714451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.714451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.714451 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -51.474 Base-Backbone interact. energy: -0.379 local terms energy: -85.737306 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -16.664 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -146.548722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.548722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.548722 (E_RNA) where: Base-Base interactions energy: -80.338 where: short stacking energy: -37.441 Base-Backbone interact. energy: 0.484 local terms energy: -66.695351 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: 2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -478.282021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.282021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.282021 (E_RNA) where: Base-Base interactions energy: -345.811 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.234 local terms energy: -132.237569 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -446.990643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.990643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.990643 (E_RNA) where: Base-Base interactions energy: -287.904 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.055 local terms energy: -159.031015 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -440.593685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.593685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.593685 (E_RNA) where: Base-Base interactions energy: -300.805 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.546 local terms energy: -139.242206 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -428.016451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.016451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.016451 (E_RNA) where: Base-Base interactions energy: -301.277 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.023 local terms energy: -126.716457 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -417.848085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.848085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.848085 (E_RNA) where: Base-Base interactions energy: -282.255 where: short stacking energy: -121.431 Base-Backbone interact. energy: -1.009 local terms energy: -134.583338 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -282.325141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.325141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.325141 (E_RNA) where: Base-Base interactions energy: -173.170 where: short stacking energy: -97.240 Base-Backbone interact. energy: 2.456 local terms energy: -111.610710 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -22.389 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -321.545845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.545845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.545845 (E_RNA) where: Base-Base interactions energy: -211.721 where: short stacking energy: -99.356 Base-Backbone interact. energy: -0.081 local terms energy: -109.743656 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -242.723311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.723311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.723311 (E_RNA) where: Base-Base interactions energy: -127.196 where: short stacking energy: -71.735 Base-Backbone interact. energy: -0.451 local terms energy: -115.076510 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -167.946344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.946344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.946344 (E_RNA) where: Base-Base interactions energy: -78.536 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.346 local terms energy: -89.064325 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -1.777 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -140.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.292654 (E_RNA) where: Base-Base interactions energy: -68.535 where: short stacking energy: -44.188 Base-Backbone interact. energy: 0.335 local terms energy: -72.093181 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -476.265544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.265544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.265544 (E_RNA) where: Base-Base interactions energy: -343.797 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.661 local terms energy: -131.806971 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -445.515091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.515091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.515091 (E_RNA) where: Base-Base interactions energy: -318.053 where: short stacking energy: -144.118 Base-Backbone interact. energy: 0.190 local terms energy: -127.652003 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -36.321 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -452.002142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.002142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.002142 (E_RNA) where: Base-Base interactions energy: -297.312 where: short stacking energy: -134.843 Base-Backbone interact. energy: 0.034 local terms energy: -154.724523 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -41.040 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -413.975236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.975236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.975236 (E_RNA) where: Base-Base interactions energy: -275.966 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.003 local terms energy: -138.006277 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -408.464537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.464537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.464537 (E_RNA) where: Base-Base interactions energy: -271.837 where: short stacking energy: -115.039 Base-Backbone interact. energy: -0.941 local terms energy: -135.686644 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -309.883740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.883740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.883740 (E_RNA) where: Base-Base interactions energy: -212.072 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.568 local terms energy: -97.243769 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -245.432134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.432134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.432134 (E_RNA) where: Base-Base interactions energy: -137.828 where: short stacking energy: -78.481 Base-Backbone interact. energy: -0.314 local terms energy: -107.289750 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -17.886 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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -246.103736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.103736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.103736 (E_RNA) where: Base-Base interactions energy: -137.281 where: short stacking energy: -82.805 Base-Backbone interact. energy: 0.369 local terms energy: -109.191990 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -141.105123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.105123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.105123 (E_RNA) where: Base-Base interactions energy: -59.993 where: short stacking energy: -45.193 Base-Backbone interact. energy: -0.863 local terms energy: -80.248989 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 4.789 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -139.507054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.507054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.507054 (E_RNA) where: Base-Base interactions energy: -59.686 where: short stacking energy: -55.408 Base-Backbone interact. energy: 0.509 local terms energy: -80.329731 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -490.572024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.572024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.572024 (E_RNA) where: Base-Base interactions energy: -342.619 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.482 local terms energy: -147.471658 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -446.103014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.103014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.103014 (E_RNA) where: Base-Base interactions energy: -300.563 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.055 local terms energy: -145.485484 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -38.540 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: 206 Temperature: 1.000000 Total energy: -439.357116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.357116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.357116 (E_RNA) where: Base-Base interactions energy: -297.093 where: short stacking energy: -136.786 Base-Backbone interact. energy: 0.221 local terms energy: -142.485197 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -423.341586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.341586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.341586 (E_RNA) where: Base-Base interactions energy: -281.059 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.666 local terms energy: -141.616276 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -414.717746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.717746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.717746 (E_RNA) where: Base-Base interactions energy: -286.322 where: short stacking energy: -131.107 Base-Backbone interact. energy: 0.786 local terms energy: -129.182639 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -311.798848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.798848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.798848 (E_RNA) where: Base-Base interactions energy: -201.215 where: short stacking energy: -86.695 Base-Backbone interact. energy: 0.217 local terms energy: -110.801100 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -13.803 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -240.635935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.635935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.635935 (E_RNA) where: Base-Base interactions energy: -136.654 where: short stacking energy: -81.648 Base-Backbone interact. energy: 1.136 local terms energy: -105.118084 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -13.171 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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -224.201792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.201792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201792 (E_RNA) where: Base-Base interactions energy: -124.225 where: short stacking energy: -72.072 Base-Backbone interact. energy: -1.112 local terms energy: -98.864871 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -140.050517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.050517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.050517 (E_RNA) where: Base-Base interactions energy: -54.315 where: short stacking energy: -53.252 Base-Backbone interact. energy: -0.402 local terms energy: -85.333762 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -125.727563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.727563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.727563 (E_RNA) where: Base-Base interactions energy: -48.825 where: short stacking energy: -41.004 Base-Backbone interact. energy: -0.390 local terms energy: -76.512872 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -484.907125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.907125 (E_RNA) where: Base-Base interactions energy: -339.892 where: short stacking energy: -138.426 Base-Backbone interact. energy: 0.471 local terms energy: -145.485434 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -449.889925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.889925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.889925 (E_RNA) where: Base-Base interactions energy: -300.903 where: short stacking energy: -132.926 Base-Backbone interact. energy: -0.099 local terms energy: -148.888394 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -447.394995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.394995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.394995 (E_RNA) where: Base-Base interactions energy: -303.181 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.097 local terms energy: -144.117246 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -42.225 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -435.196052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.196052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.196052 (E_RNA) where: Base-Base interactions energy: -294.925 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.738 local terms energy: -139.533012 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -427.331162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.331162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.331162 (E_RNA) where: Base-Base interactions energy: -285.162 where: short stacking energy: -127.571 Base-Backbone interact. energy: -1.287 local terms energy: -140.881238 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -343.398989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.398989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.398989 (E_RNA) where: Base-Base interactions energy: -217.522 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.735 local terms energy: -125.141728 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -236.783098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.783098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.783098 (E_RNA) where: Base-Base interactions energy: -129.728 where: short stacking energy: -71.406 Base-Backbone interact. energy: 0.788 local terms energy: -107.842774 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -210.546270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.546270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.546270 (E_RNA) where: Base-Base interactions energy: -128.030 where: short stacking energy: -70.319 Base-Backbone interact. energy: 1.286 local terms energy: -83.802124 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -5.118 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -128.055937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.055937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.055937 (E_RNA) where: Base-Base interactions energy: -60.287 where: short stacking energy: -53.706 Base-Backbone interact. energy: -0.269 local terms energy: -67.500415 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -133.198594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.198594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.198594 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -40.908 Base-Backbone interact. energy: 1.214 local terms energy: -84.978775 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -9.671 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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -480.937988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.937988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.937988 (E_RNA) where: Base-Base interactions energy: -345.348 where: short stacking energy: -144.273 Base-Backbone interact. energy: 0.013 local terms energy: -135.603096 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -34.750 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -461.642163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.642163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.642163 (E_RNA) where: Base-Base interactions energy: -307.380 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.129 local terms energy: -154.133699 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -42.789 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -432.704345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.704345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.704345 (E_RNA) where: Base-Base interactions energy: -307.402 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.979 local terms energy: -124.323280 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -426.515599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.515599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.515599 (E_RNA) where: Base-Base interactions energy: -281.816 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.027 local terms energy: -144.673000 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -408.518026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.518026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.518026 (E_RNA) where: Base-Base interactions energy: -268.489 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.321 local terms energy: -139.707470 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -338.152832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.152832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.152832 (E_RNA) where: Base-Base interactions energy: -224.090 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.046 local terms energy: -114.017369 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -31.891 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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -256.344353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.344353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.344353 (E_RNA) where: Base-Base interactions energy: -147.005 where: short stacking energy: -73.161 Base-Backbone interact. energy: 0.173 local terms energy: -109.512278 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -233.706403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.706403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.706403 (E_RNA) where: Base-Base interactions energy: -129.445 where: short stacking energy: -70.420 Base-Backbone interact. energy: 0.717 local terms energy: -104.978214 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -132.407965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.407965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.407965 (E_RNA) where: Base-Base interactions energy: -47.626 where: short stacking energy: -47.753 Base-Backbone interact. energy: -1.003 local terms energy: -83.778689 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -126.137183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.137183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.137183 (E_RNA) where: Base-Base interactions energy: -45.816 where: short stacking energy: -38.674 Base-Backbone interact. energy: -0.752 local terms energy: -79.569070 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: 0.469 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: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -481.983352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983352 (E_RNA) where: Base-Base interactions energy: -334.226 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.824 local terms energy: -146.933430 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -438.058037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.058037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.058037 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.503 local terms energy: -138.153746 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -36.627 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -451.070449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.070449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.070449 (E_RNA) where: Base-Base interactions energy: -312.540 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.005 local terms energy: -138.525577 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -430.055994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.055994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.055994 (E_RNA) where: Base-Base interactions energy: -288.500 where: short stacking energy: -129.895 Base-Backbone interact. energy: -0.507 local terms energy: -141.048797 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.798 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -428.033661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.033661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.033661 (E_RNA) where: Base-Base interactions energy: -290.618 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.308 local terms energy: -137.107667 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -298.167204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.167204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.167204 (E_RNA) where: Base-Base interactions energy: -186.165 where: short stacking energy: -75.448 Base-Backbone interact. energy: 0.185 local terms energy: -112.187045 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -16.847 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -252.519305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.519305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.519305 (E_RNA) where: Base-Base interactions energy: -146.529 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.135 local terms energy: -105.855462 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -17.711 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -232.831749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.831749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.831749 (E_RNA) where: Base-Base interactions energy: -128.158 where: short stacking energy: -61.861 Base-Backbone interact. energy: -0.362 local terms energy: -104.311968 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -147.291864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.291864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.291864 (E_RNA) where: Base-Base interactions energy: -57.676 where: short stacking energy: -46.542 Base-Backbone interact. energy: -1.374 local terms energy: -88.241664 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -130.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.378430 (E_RNA) where: Base-Base interactions energy: -53.334 where: short stacking energy: -39.524 Base-Backbone interact. energy: 1.115 local terms energy: -78.159815 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -480.048133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.048133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048133 (E_RNA) where: Base-Base interactions energy: -330.021 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.781 local terms energy: -149.245497 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -443.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.606097 (E_RNA) where: Base-Base interactions energy: -302.418 where: short stacking energy: -134.725 Base-Backbone interact. energy: -2.046 local terms energy: -139.142429 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -450.260693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.260693 (E_RNA) where: Base-Base interactions energy: -299.555 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.200 local terms energy: -150.506252 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -429.620097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.620097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.620097 (E_RNA) where: Base-Base interactions energy: -286.948 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.037 local terms energy: -142.635702 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -422.721665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.721665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.721665 (E_RNA) where: Base-Base interactions energy: -282.230 where: short stacking energy: -123.298 Base-Backbone interact. energy: -0.163 local terms energy: -140.328249 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -39.113 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -306.088023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.088023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.088023 (E_RNA) where: Base-Base interactions energy: -190.830 where: short stacking energy: -91.972 Base-Backbone interact. energy: -0.931 local terms energy: -114.326888 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -238.330545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.330545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.330545 (E_RNA) where: Base-Base interactions energy: -129.184 where: short stacking energy: -78.491 Base-Backbone interact. energy: -0.151 local terms energy: -108.995323 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -238.676995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.676995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.676995 (E_RNA) where: Base-Base interactions energy: -121.509 where: short stacking energy: -67.736 Base-Backbone interact. energy: -0.222 local terms energy: -116.946025 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -14.106 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -148.452126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.452126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.452126 (E_RNA) where: Base-Base interactions energy: -58.151 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.230 local terms energy: -90.071162 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -138.928355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.928355 (E_RNA) where: Base-Base interactions energy: -53.838 where: short stacking energy: -41.704 Base-Backbone interact. energy: -1.258 local terms energy: -83.832100 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -490.222462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.222462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222462 (E_RNA) where: Base-Base interactions energy: -342.197 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.322 local terms energy: -147.702942 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -461.757553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.757553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.757553 (E_RNA) where: Base-Base interactions energy: -312.961 where: short stacking energy: -138.389 Base-Backbone interact. energy: 0.295 local terms energy: -149.091364 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -41.352 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -429.595991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.595991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.595991 (E_RNA) where: Base-Base interactions energy: -298.840 where: short stacking energy: -139.746 Base-Backbone interact. energy: 1.167 local terms energy: -131.923234 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -37.355 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -430.792843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.792843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.792843 (E_RNA) where: Base-Base interactions energy: -284.127 where: short stacking energy: -130.542 Base-Backbone interact. energy: -0.207 local terms energy: -146.458493 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -38.301 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -422.468542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.468542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.468542 (E_RNA) where: Base-Base interactions energy: -285.932 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.020 local terms energy: -136.516202 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -293.512439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.512439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.512439 (E_RNA) where: Base-Base interactions energy: -183.777 where: short stacking energy: -86.209 Base-Backbone interact. energy: 0.579 local terms energy: -110.314241 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -18.794 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -244.677032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.677032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.677032 (E_RNA) where: Base-Base interactions energy: -149.427 where: short stacking energy: -76.119 Base-Backbone interact. energy: 1.264 local terms energy: -96.513619 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -226.556963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.556963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.556963 (E_RNA) where: Base-Base interactions energy: -128.641 where: short stacking energy: -71.459 Base-Backbone interact. energy: 3.925 local terms energy: -101.840330 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -7.294 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -138.599774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.599774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.599774 (E_RNA) where: Base-Base interactions energy: -51.161 where: short stacking energy: -51.161 Base-Backbone interact. energy: 3.547 local terms energy: -90.986408 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -1.003 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: 211 Temperature: 1.350000 Total energy: -128.196557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.196557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.196557 (E_RNA) where: Base-Base interactions energy: -56.510 where: short stacking energy: -38.902 Base-Backbone interact. energy: -0.539 local terms energy: -71.147741 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -488.419439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.419439 (E_RNA) where: Base-Base interactions energy: -347.579 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.921 local terms energy: -139.919244 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -445.866512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.866512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.866512 (E_RNA) where: Base-Base interactions energy: -292.173 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.085 local terms energy: -153.608526 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -443.551542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.551542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.551542 (E_RNA) where: Base-Base interactions energy: -294.148 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.010 local terms energy: -149.393590 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -423.698622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.698622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.698622 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.424 local terms energy: -130.668406 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -422.437917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.437917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.437917 (E_RNA) where: Base-Base interactions energy: -278.864 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.013 local terms energy: -143.561711 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -312.108930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.108930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.108930 (E_RNA) where: Base-Base interactions energy: -204.501 where: short stacking energy: -97.120 Base-Backbone interact. energy: -0.206 local terms energy: -107.401753 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -20.718 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -243.494850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.494850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.494850 (E_RNA) where: Base-Base interactions energy: -151.760 where: short stacking energy: -71.256 Base-Backbone interact. energy: -0.803 local terms energy: -90.931777 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -9.819 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -242.137895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.137895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.137895 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.305 local terms energy: -96.143019 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -141.331400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.331400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.331400 (E_RNA) where: Base-Base interactions energy: -45.816 where: short stacking energy: -45.816 Base-Backbone interact. energy: -0.489 local terms energy: -95.026086 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -134.848371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.848371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.848371 (E_RNA) where: Base-Base interactions energy: -56.009 where: short stacking energy: -40.797 Base-Backbone interact. energy: -0.847 local terms energy: -77.991952 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: 0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -484.189206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.189206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.189206 (E_RNA) where: Base-Base interactions energy: -338.813 where: short stacking energy: -131.896 Base-Backbone interact. energy: -1.322 local terms energy: -144.054124 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.994 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -454.750412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.750412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.750412 (E_RNA) where: Base-Base interactions energy: -304.977 where: short stacking energy: -139.001 Base-Backbone interact. energy: -0.003 local terms energy: -149.770562 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -444.309321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.309321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.309321 (E_RNA) where: Base-Base interactions energy: -299.019 where: short stacking energy: -140.411 Base-Backbone interact. energy: 0.079 local terms energy: -145.369998 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -425.391578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.391578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.391578 (E_RNA) where: Base-Base interactions energy: -293.764 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.582 local terms energy: -131.045380 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -434.639564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.639564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.639564 (E_RNA) where: Base-Base interactions energy: -294.236 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.073 local terms energy: -140.330429 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -351.500961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.500961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.500961 (E_RNA) where: Base-Base interactions energy: -230.085 where: short stacking energy: -107.466 Base-Backbone interact. energy: -0.512 local terms energy: -120.903404 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -292.733855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.733855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.733855 (E_RNA) where: Base-Base interactions energy: -187.912 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.133 local terms energy: -104.688602 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -259.989685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.989685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.989685 (E_RNA) where: Base-Base interactions energy: -148.444 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.485 local terms energy: -111.061055 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -24.342 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -130.675243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.675243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.675243 (E_RNA) where: Base-Base interactions energy: -50.222 where: short stacking energy: -28.118 Base-Backbone interact. energy: 0.392 local terms energy: -80.844764 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: 4.816 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -140.427171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.427171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.427171 (E_RNA) where: Base-Base interactions energy: -59.589 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.536 local terms energy: -80.301758 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -471.482338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.482338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.482338 (E_RNA) where: Base-Base interactions energy: -330.941 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.412 local terms energy: -140.129227 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -469.153171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.153171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.153171 (E_RNA) where: Base-Base interactions energy: -312.101 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.005 local terms energy: -157.047618 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -436.497071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.497071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.497071 (E_RNA) where: Base-Base interactions energy: -291.455 where: short stacking energy: -131.392 Base-Backbone interact. energy: -0.175 local terms energy: -144.866282 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -431.470698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.470698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.470698 (E_RNA) where: Base-Base interactions energy: -299.661 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.492 local terms energy: -131.317873 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -16.168 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -424.345280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.345280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.345280 (E_RNA) where: Base-Base interactions energy: -284.903 where: short stacking energy: -133.232 Base-Backbone interact. energy: -0.167 local terms energy: -139.275061 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -353.758455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.758455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.758455 (E_RNA) where: Base-Base interactions energy: -240.063 where: short stacking energy: -112.535 Base-Backbone interact. energy: -1.967 local terms energy: -111.727757 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -14.460 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -271.721381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.721381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.721381 (E_RNA) where: Base-Base interactions energy: -176.768 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.192 local terms energy: -94.761395 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -8.812 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -264.004216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.004216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.004216 (E_RNA) where: Base-Base interactions energy: -188.440 where: short stacking energy: -92.983 Base-Backbone interact. energy: -0.163 local terms energy: -75.400970 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -12.003 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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -152.415952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.415952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.415952 (E_RNA) where: Base-Base interactions energy: -78.491 where: short stacking energy: -35.890 Base-Backbone interact. energy: -0.275 local terms energy: -73.650226 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -5.243 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -132.186431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.186431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.186431 (E_RNA) where: Base-Base interactions energy: -42.144 where: short stacking energy: -38.270 Base-Backbone interact. energy: -0.298 local terms energy: -89.744930 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -12.592 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -467.171307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.171307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.171307 (E_RNA) where: Base-Base interactions energy: -325.889 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.469 local terms energy: -140.812770 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.564 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -456.696668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.696668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.696668 (E_RNA) where: Base-Base interactions energy: -309.803 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.007 local terms energy: -146.886493 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -439.639930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.639930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.639930 (E_RNA) where: Base-Base interactions energy: -293.296 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.013 local terms energy: -146.330947 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -426.994044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.994044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.994044 (E_RNA) where: Base-Base interactions energy: -301.509 where: short stacking energy: -135.077 Base-Backbone interact. energy: 0.326 local terms energy: -125.811629 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -427.126303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.126303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.126303 (E_RNA) where: Base-Base interactions energy: -293.147 where: short stacking energy: -130.892 Base-Backbone interact. energy: 2.782 local terms energy: -136.760819 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -318.844545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.844545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.844545 (E_RNA) where: Base-Base interactions energy: -199.097 where: short stacking energy: -97.122 Base-Backbone interact. energy: -0.372 local terms energy: -119.375404 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -278.027095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.027095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.027095 (E_RNA) where: Base-Base interactions energy: -174.541 where: short stacking energy: -95.157 Base-Backbone interact. energy: 0.303 local terms energy: -103.789340 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -222.548223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.548223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.548223 (E_RNA) where: Base-Base interactions energy: -122.720 where: short stacking energy: -66.853 Base-Backbone interact. energy: -0.354 local terms energy: -99.474595 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -7.936 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -186.798192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.798192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.798192 (E_RNA) where: Base-Base interactions energy: -89.450 where: short stacking energy: -46.872 Base-Backbone interact. energy: -0.559 local terms energy: -96.788438 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -136.872754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.872754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.872754 (E_RNA) where: Base-Base interactions energy: -53.795 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.056 local terms energy: -83.021503 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -1.999 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: 216 Temperature: 0.900000 Total energy: -461.192130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.192130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.192130 (E_RNA) where: Base-Base interactions energy: -323.244 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.723 local terms energy: -137.224466 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -453.166143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.166143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.166143 (E_RNA) where: Base-Base interactions energy: -308.039 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.057 local terms energy: -145.069874 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -41.123 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -444.664598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.664598 (E_RNA) where: Base-Base interactions energy: -297.398 where: short stacking energy: -132.424 Base-Backbone interact. energy: 1.513 local terms energy: -148.779427 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -426.110422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.110422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.110422 (E_RNA) where: Base-Base interactions energy: -288.947 where: short stacking energy: -123.630 Base-Backbone interact. energy: -0.491 local terms energy: -136.672724 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -410.070132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.070132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.070132 (E_RNA) where: Base-Base interactions energy: -295.313 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.806 local terms energy: -113.951453 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -27.078 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: 216 Temperature: 1.150000 Total energy: -324.145660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.145660 (E_RNA) where: Base-Base interactions energy: -208.508 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.241 local terms energy: -115.396580 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -260.720035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.720035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.720035 (E_RNA) where: Base-Base interactions energy: -163.145 where: short stacking energy: -82.318 Base-Backbone interact. energy: -0.346 local terms energy: -97.229254 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -15.100 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -223.106922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.106922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.106922 (E_RNA) where: Base-Base interactions energy: -141.383 where: short stacking energy: -77.365 Base-Backbone interact. energy: 1.880 local terms energy: -83.603579 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -12.898 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -174.955920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.955920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.955920 (E_RNA) where: Base-Base interactions energy: -81.836 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.214 local terms energy: -92.905610 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -150.298974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.298974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.298974 (E_RNA) where: Base-Base interactions energy: -53.210 where: short stacking energy: -48.870 Base-Backbone interact. energy: 0.567 local terms energy: -97.655142 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -472.394918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.394918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.394918 (E_RNA) where: Base-Base interactions energy: -325.849 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.245 local terms energy: -146.301344 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -41.963 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -461.957580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.957580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.957580 (E_RNA) where: Base-Base interactions energy: -307.390 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.083 local terms energy: -154.484441 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -45.947 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -442.493405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.493405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.493405 (E_RNA) where: Base-Base interactions energy: -306.936 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.252 local terms energy: -135.305481 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -434.801304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.801304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.801304 (E_RNA) where: Base-Base interactions energy: -308.151 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.255 local terms energy: -126.395214 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -28.888 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -423.167691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.167691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.167691 (E_RNA) where: Base-Base interactions energy: -287.487 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.115 local terms energy: -135.566402 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -277.997907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.997907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.997907 (E_RNA) where: Base-Base interactions energy: -159.000 where: short stacking energy: -86.607 Base-Backbone interact. energy: -2.935 local terms energy: -116.062846 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.922 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -334.416882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.416882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.416882 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -111.382 Base-Backbone interact. energy: 0.289 local terms energy: -115.288505 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -237.810288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.810288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.810288 (E_RNA) where: Base-Base interactions energy: -143.678 where: short stacking energy: -64.794 Base-Backbone interact. energy: -1.178 local terms energy: -92.954299 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -256.474922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.474922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.474922 (E_RNA) where: Base-Base interactions energy: -148.858 where: short stacking energy: -88.776 Base-Backbone interact. energy: -0.512 local terms energy: -107.104532 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -19.519 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -149.397092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.397092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.397092 (E_RNA) where: Base-Base interactions energy: -62.131 where: short stacking energy: -60.957 Base-Backbone interact. energy: -0.286 local terms energy: -86.979674 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -474.104768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.104768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.104768 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.175 local terms energy: -147.584842 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -452.551045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.551045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.551045 (E_RNA) where: Base-Base interactions energy: -304.930 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.273 local terms energy: -147.347611 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -39.472 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -434.842271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.842271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.842271 (E_RNA) where: Base-Base interactions energy: -301.761 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.505 local terms energy: -132.575669 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -433.225041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.225041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.225041 (E_RNA) where: Base-Base interactions energy: -292.868 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.014 local terms energy: -140.343520 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -402.024380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.024380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.024380 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -123.272 Base-Backbone interact. energy: 0.005 local terms energy: -134.467385 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -258.976989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.976989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.976989 (E_RNA) where: Base-Base interactions energy: -137.315 where: short stacking energy: -87.267 Base-Backbone interact. energy: -1.866 local terms energy: -119.796268 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -20.238 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -353.375020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375020 (E_RNA) where: Base-Base interactions energy: -237.943 where: short stacking energy: -105.703 Base-Backbone interact. energy: 0.960 local terms energy: -116.391402 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -22.761 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -246.707464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.707464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.707464 (E_RNA) where: Base-Base interactions energy: -133.963 where: short stacking energy: -76.732 Base-Backbone interact. energy: 1.324 local terms energy: -114.068171 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -17.965 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -218.304484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.304484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.304484 (E_RNA) where: Base-Base interactions energy: -131.643 where: short stacking energy: -55.681 Base-Backbone interact. energy: 0.193 local terms energy: -86.854373 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -133.809178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.809178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.809178 (E_RNA) where: Base-Base interactions energy: -47.755 where: short stacking energy: -42.422 Base-Backbone interact. energy: 2.055 local terms energy: -88.108502 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -3.667 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -485.367890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.367890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.367890 (E_RNA) where: Base-Base interactions energy: -338.300 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.189 local terms energy: -146.878773 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -42.195 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: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -441.800889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.800889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.800889 (E_RNA) where: Base-Base interactions energy: -308.145 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.806 local terms energy: -132.849817 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.650 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: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -447.957009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.957009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.957009 (E_RNA) where: Base-Base interactions energy: -300.988 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.076 local terms energy: -146.892331 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -444.162984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.162984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.162984 (E_RNA) where: Base-Base interactions energy: -298.005 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.009 local terms energy: -146.149066 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -45.275 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -399.077286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.077286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.077286 (E_RNA) where: Base-Base interactions energy: -262.110 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.041 local terms energy: -136.926749 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -378.700862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.700862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.700862 (E_RNA) where: Base-Base interactions energy: -249.828 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.147 local terms energy: -128.725964 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -258.885038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.885038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.885038 (E_RNA) where: Base-Base interactions energy: -149.229 where: short stacking energy: -91.241 Base-Backbone interact. energy: 1.170 local terms energy: -110.826037 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -18.901 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -233.506880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.506880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506880 (E_RNA) where: Base-Base interactions energy: -146.600 where: short stacking energy: -60.364 Base-Backbone interact. energy: 2.378 local terms energy: -89.285237 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -213.383267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.383267 (E_RNA) where: Base-Base interactions energy: -130.921 where: short stacking energy: -75.000 Base-Backbone interact. energy: -0.392 local terms energy: -82.070448 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -126.197189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.197189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.197189 (E_RNA) where: Base-Base interactions energy: -49.023 where: short stacking energy: -39.446 Base-Backbone interact. energy: -0.768 local terms energy: -76.406272 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -487.719630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.719630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.719630 (E_RNA) where: Base-Base interactions energy: -337.466 where: short stacking energy: -146.140 Base-Backbone interact. energy: -0.400 local terms energy: -149.853427 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -446.271857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.271857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.271857 (E_RNA) where: Base-Base interactions energy: -317.482 where: short stacking energy: -129.274 Base-Backbone interact. energy: -2.052 local terms energy: -126.737569 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -30.984 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -438.390332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.390332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.390332 (E_RNA) where: Base-Base interactions energy: -287.098 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.151 local terms energy: -151.141026 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -40.883 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -437.545281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.545281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.545281 (E_RNA) where: Base-Base interactions energy: -292.691 where: short stacking energy: -136.004 Base-Backbone interact. energy: 1.217 local terms energy: -146.070907 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -411.687651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.687651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.687651 (E_RNA) where: Base-Base interactions energy: -281.072 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.773 local terms energy: -129.842804 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -30.196 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -385.025641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.025641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.025641 (E_RNA) where: Base-Base interactions energy: -255.460 where: short stacking energy: -107.667 Base-Backbone interact. energy: 1.641 local terms energy: -131.206854 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.176 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -250.930624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.930624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.930624 (E_RNA) where: Base-Base interactions energy: -151.779 where: short stacking energy: -64.338 Base-Backbone interact. energy: -0.355 local terms energy: -98.796755 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -258.617694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.617694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.617694 (E_RNA) where: Base-Base interactions energy: -143.199 where: short stacking energy: -83.734 Base-Backbone interact. energy: 0.584 local terms energy: -116.003029 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -22.713 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -214.219393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.219393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.219393 (E_RNA) where: Base-Base interactions energy: -121.763 where: short stacking energy: -61.799 Base-Backbone interact. energy: -0.473 local terms energy: -91.983921 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -119.059958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.059958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.059958 (E_RNA) where: Base-Base interactions energy: -36.622 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.353 local terms energy: -82.084926 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: 0.156 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -477.962508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.962508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.962508 (E_RNA) where: Base-Base interactions energy: -331.802 where: short stacking energy: -123.183 Base-Backbone interact. energy: -1.144 local terms energy: -145.017117 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -42.646 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -458.972459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.972459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.972459 (E_RNA) where: Base-Base interactions energy: -315.521 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.468 local terms energy: -142.983440 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -439.975970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.975970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.975970 (E_RNA) where: Base-Base interactions energy: -288.748 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.009 local terms energy: -151.218823 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -432.338389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.338389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.338389 (E_RNA) where: Base-Base interactions energy: -288.144 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.027 local terms energy: -144.166787 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -382.633737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.633737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.633737 (E_RNA) where: Base-Base interactions energy: -258.217 where: short stacking energy: -106.668 Base-Backbone interact. energy: 0.224 local terms energy: -124.640578 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -397.407089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.407089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.407089 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.020 local terms energy: -133.707484 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -249.978936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.978936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.978936 (E_RNA) where: Base-Base interactions energy: -138.008 where: short stacking energy: -69.734 Base-Backbone interact. energy: 1.014 local terms energy: -112.984979 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -17.294 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -193.333523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.333523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.333523 (E_RNA) where: Base-Base interactions energy: -97.472 where: short stacking energy: -55.255 Base-Backbone interact. energy: -0.068 local terms energy: -95.794131 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -6.071 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -221.305008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.305008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.305008 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -75.757 Base-Backbone interact. energy: -0.063 local terms energy: -89.727087 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -143.810397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.810397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.810397 (E_RNA) where: Base-Base interactions energy: -56.915 where: short stacking energy: -49.626 Base-Backbone interact. energy: -0.363 local terms energy: -86.532396 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -478.999497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.999497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.999497 (E_RNA) where: Base-Base interactions energy: -337.260 where: short stacking energy: -133.443 Base-Backbone interact. energy: -1.104 local terms energy: -140.635780 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -455.344275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.344275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344275 (E_RNA) where: Base-Base interactions energy: -305.288 where: short stacking energy: -136.125 Base-Backbone interact. energy: -1.787 local terms energy: -148.268646 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -40.235 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -433.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.519716 (E_RNA) where: Base-Base interactions energy: -293.352 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.096 local terms energy: -140.071350 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -35.433 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -432.232140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.232140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.232140 (E_RNA) where: Base-Base interactions energy: -291.661 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.076 local terms energy: -140.495147 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -423.297771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.297771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.297771 (E_RNA) where: Base-Base interactions energy: -288.801 where: short stacking energy: -128.139 Base-Backbone interact. energy: -1.250 local terms energy: -133.246539 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -402.175618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.175618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.175618 (E_RNA) where: Base-Base interactions energy: -274.195 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.158 local terms energy: -127.822487 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -264.179238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.179238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.179238 (E_RNA) where: Base-Base interactions energy: -159.915 where: short stacking energy: -80.113 Base-Backbone interact. energy: -0.156 local terms energy: -104.108441 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -209.226042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.226042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.226042 (E_RNA) where: Base-Base interactions energy: -118.511 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.325 local terms energy: -90.389881 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -8.081 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -245.245137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.245137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.245137 (E_RNA) where: Base-Base interactions energy: -149.098 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.092 local terms energy: -96.054470 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -16.810 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -132.894130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.894130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.894130 (E_RNA) where: Base-Base interactions energy: -42.002 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.482 local terms energy: -90.409938 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -18.848 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: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -482.196752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.196752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.196752 (E_RNA) where: Base-Base interactions energy: -342.429 where: short stacking energy: -141.010 Base-Backbone interact. energy: 4.985 local terms energy: -144.753404 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -441.209332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.209332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.209332 (E_RNA) where: Base-Base interactions energy: -297.302 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.136 local terms energy: -143.771803 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -41.373 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -439.232017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.232017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.232017 (E_RNA) where: Base-Base interactions energy: -300.268 where: short stacking energy: -135.193 Base-Backbone interact. energy: -1.289 local terms energy: -137.674926 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -445.169440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.169440 (E_RNA) where: Base-Base interactions energy: -289.848 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.005 local terms energy: -155.315569 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -428.308991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.308991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.308991 (E_RNA) where: Base-Base interactions energy: -285.947 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.681 local terms energy: -141.680999 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.492 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -370.743742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.743742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.743742 (E_RNA) where: Base-Base interactions energy: -255.491 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.087 local terms energy: -115.165574 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -276.238646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.238646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.238646 (E_RNA) where: Base-Base interactions energy: -174.001 where: short stacking energy: -74.552 Base-Backbone interact. energy: 1.784 local terms energy: -104.022232 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -11.940 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: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -271.365791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.365791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.365791 (E_RNA) where: Base-Base interactions energy: -178.196 where: short stacking energy: -89.432 Base-Backbone interact. energy: 1.750 local terms energy: -94.919113 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -223.620856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.620856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.620856 (E_RNA) where: Base-Base interactions energy: -119.826 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.081 local terms energy: -103.713325 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -127.645279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.645279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.645279 (E_RNA) where: Base-Base interactions energy: -46.910 where: short stacking energy: -39.369 Base-Backbone interact. energy: 3.937 local terms energy: -84.672201 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.544 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -456.879297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.879297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.879297 (E_RNA) where: Base-Base interactions energy: -314.215 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.596 local terms energy: -142.068527 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -43.790 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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -472.985987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.985987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.985987 (E_RNA) where: Base-Base interactions energy: -331.654 where: short stacking energy: -137.668 Base-Backbone interact. energy: 0.004 local terms energy: -141.335931 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -450.294492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.294492 (E_RNA) where: Base-Base interactions energy: -305.409 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.001 local terms energy: -144.884433 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -419.538548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.538548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.538548 (E_RNA) where: Base-Base interactions energy: -297.284 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.071 local terms energy: -122.183096 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -414.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.348954 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -123.981 Base-Backbone interact. energy: -0.245 local terms energy: -147.779829 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.491 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -389.757880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.757880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.757880 (E_RNA) where: Base-Base interactions energy: -272.090 where: short stacking energy: -117.845 Base-Backbone interact. energy: -0.127 local terms energy: -117.540283 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -18.064 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -300.600085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.600085 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -86.852 Base-Backbone interact. energy: -0.028 local terms energy: -113.815709 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -219.116461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.116461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.116461 (E_RNA) where: Base-Base interactions energy: -133.188 where: short stacking energy: -63.242 Base-Backbone interact. energy: -1.018 local terms energy: -84.910135 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -217.899429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.899429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.899429 (E_RNA) where: Base-Base interactions energy: -132.962 where: short stacking energy: -77.203 Base-Backbone interact. energy: 0.259 local terms energy: -85.196822 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -130.119711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.119711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.119711 (E_RNA) where: Base-Base interactions energy: -49.196 where: short stacking energy: -45.036 Base-Backbone interact. energy: -1.096 local terms energy: -79.826839 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -8.093 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -455.014652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.014652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.014652 (E_RNA) where: Base-Base interactions energy: -303.741 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.734 local terms energy: -150.539769 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -475.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.802644 (E_RNA) where: Base-Base interactions energy: -337.297 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.459 local terms energy: -138.047114 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -21.823 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -440.058785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.058785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.058785 (E_RNA) where: Base-Base interactions energy: -299.153 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.845 local terms energy: -140.060554 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -443.421662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.421662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.421662 (E_RNA) where: Base-Base interactions energy: -305.359 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.073 local terms energy: -137.989605 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -417.047513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.047513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.047513 (E_RNA) where: Base-Base interactions energy: -274.837 where: short stacking energy: -114.680 Base-Backbone interact. energy: 0.190 local terms energy: -142.400327 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -36.625 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -375.591014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.591014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.591014 (E_RNA) where: Base-Base interactions energy: -264.480 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.129 local terms energy: -110.982135 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -286.970338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.970338 (E_RNA) where: Base-Base interactions energy: -167.842 where: short stacking energy: -87.658 Base-Backbone interact. energy: -0.038 local terms energy: -119.089889 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -18.408 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -220.665117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.665117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.665117 (E_RNA) where: Base-Base interactions energy: -127.540 where: short stacking energy: -66.401 Base-Backbone interact. energy: 1.907 local terms energy: -95.032139 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -7.736 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -222.849446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.849446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.849446 (E_RNA) where: Base-Base interactions energy: -134.961 where: short stacking energy: -77.599 Base-Backbone interact. energy: 0.638 local terms energy: -88.527186 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -134.923341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.923341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.923341 (E_RNA) where: Base-Base interactions energy: -44.033 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.909 local terms energy: -89.981097 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -477.496772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.496772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.496772 (E_RNA) where: Base-Base interactions energy: -332.099 where: short stacking energy: -134.062 Base-Backbone interact. energy: -1.100 local terms energy: -144.297643 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.446 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -443.429109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.429109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.429109 (E_RNA) where: Base-Base interactions energy: -298.435 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.241 local terms energy: -144.753384 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -37.361 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -449.462453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.462453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.462453 (E_RNA) where: Base-Base interactions energy: -296.082 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.073 local terms energy: -153.307841 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -43.232 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -434.147523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.147523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.147523 (E_RNA) where: Base-Base interactions energy: -293.491 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.103 local terms energy: -140.553196 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -407.467143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.467143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.467143 (E_RNA) where: Base-Base interactions energy: -278.568 where: short stacking energy: -125.576 Base-Backbone interact. energy: -1.468 local terms energy: -127.431705 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -375.782309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.782309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.782309 (E_RNA) where: Base-Base interactions energy: -255.050 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.502 local terms energy: -120.230640 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -26.280 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: 226 Temperature: 1.200000 Total energy: -291.680987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.680987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.680987 (E_RNA) where: Base-Base interactions energy: -171.102 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.018 local terms energy: -120.561349 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -215.830264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.830264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.830264 (E_RNA) where: Base-Base interactions energy: -121.269 where: short stacking energy: -65.065 Base-Backbone interact. energy: 0.694 local terms energy: -95.255161 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -257.885080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.885080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.885080 (E_RNA) where: Base-Base interactions energy: -160.357 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.321 local terms energy: -97.206487 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -19.377 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -129.610360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.610360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.610360 (E_RNA) where: Base-Base interactions energy: -49.636 where: short stacking energy: -48.237 Base-Backbone interact. energy: 0.192 local terms energy: -80.166498 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -7.324 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -474.314234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.314234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.314234 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.667 local terms energy: -145.826438 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -456.639481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.639481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.639481 (E_RNA) where: Base-Base interactions energy: -307.599 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.151 local terms energy: -148.890201 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -433.127081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.127081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.127081 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.054 local terms energy: -139.890436 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -428.629916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.629916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.629916 (E_RNA) where: Base-Base interactions energy: -293.703 where: short stacking energy: -125.134 Base-Backbone interact. energy: -1.603 local terms energy: -133.324371 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -29.682 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -415.891387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.891387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.891387 (E_RNA) where: Base-Base interactions energy: -278.531 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.083 local terms energy: -137.276503 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -383.413950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.413950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.413950 (E_RNA) where: Base-Base interactions energy: -259.025 where: short stacking energy: -98.041 Base-Backbone interact. energy: -0.206 local terms energy: -124.182993 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -310.736052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.736052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.736052 (E_RNA) where: Base-Base interactions energy: -204.288 where: short stacking energy: -86.240 Base-Backbone interact. energy: -0.364 local terms energy: -106.084682 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -16.870 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -279.672594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.672594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.672594 (E_RNA) where: Base-Base interactions energy: -165.790 where: short stacking energy: -83.175 Base-Backbone interact. energy: -1.222 local terms energy: -112.660820 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -195.031061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.031061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.031061 (E_RNA) where: Base-Base interactions energy: -104.061 where: short stacking energy: -49.842 Base-Backbone interact. energy: -0.251 local terms energy: -90.719270 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -169.320286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.320286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.320286 (E_RNA) where: Base-Base interactions energy: -90.254 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.289 local terms energy: -78.777543 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -463.363783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.363783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.363783 (E_RNA) where: Base-Base interactions energy: -308.934 where: short stacking energy: -148.537 Base-Backbone interact. energy: 0.096 local terms energy: -154.524913 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -45.550 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -456.922437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.922437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.922437 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -131.426 Base-Backbone interact. energy: 3.607 local terms energy: -144.103872 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -430.312338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.312338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.312338 (E_RNA) where: Base-Base interactions energy: -288.008 where: short stacking energy: -123.407 Base-Backbone interact. energy: 0.152 local terms energy: -142.455568 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -420.179304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.179304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.179304 (E_RNA) where: Base-Base interactions energy: -284.470 where: short stacking energy: -131.382 Base-Backbone interact. energy: 2.558 local terms energy: -138.266521 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -407.071550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.071550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.071550 (E_RNA) where: Base-Base interactions energy: -283.148 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.523 local terms energy: -123.400711 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -402.154039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.154039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.154039 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.225 local terms energy: -131.974893 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -248.074838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.074838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.074838 (E_RNA) where: Base-Base interactions energy: -135.353 where: short stacking energy: -63.290 Base-Backbone interact. energy: -0.716 local terms energy: -112.005538 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -11.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -304.669100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.669100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.669100 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -105.145 Base-Backbone interact. energy: 1.045 local terms energy: -112.926639 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -192.789098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.789098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.789098 (E_RNA) where: Base-Base interactions energy: -110.688 where: short stacking energy: -62.497 Base-Backbone interact. energy: -1.456 local terms energy: -80.645211 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -201.957772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.957772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.957772 (E_RNA) where: Base-Base interactions energy: -114.661 where: short stacking energy: -51.942 Base-Backbone interact. energy: 0.856 local terms energy: -88.152815 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -456.069774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.069774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.069774 (E_RNA) where: Base-Base interactions energy: -307.726 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.001 local terms energy: -148.342852 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -449.790961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.790961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.790961 (E_RNA) where: Base-Base interactions energy: -318.684 where: short stacking energy: -125.631 Base-Backbone interact. energy: -0.673 local terms energy: -130.433920 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -452.108454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.108454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.108454 (E_RNA) where: Base-Base interactions energy: -319.781 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.467 local terms energy: -131.860575 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -409.474541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.474541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.474541 (E_RNA) where: Base-Base interactions energy: -272.561 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.007 local terms energy: -136.906951 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -34.013 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -419.116968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.116968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.116968 (E_RNA) where: Base-Base interactions energy: -300.656 where: short stacking energy: -127.670 Base-Backbone interact. energy: -0.096 local terms energy: -118.364647 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -392.780069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.780069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.780069 (E_RNA) where: Base-Base interactions energy: -278.404 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.330 local terms energy: -114.046366 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -244.140976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.140976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.140976 (E_RNA) where: Base-Base interactions energy: -145.336 where: short stacking energy: -59.926 Base-Backbone interact. energy: -0.307 local terms energy: -98.497621 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -319.580625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.580625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.580625 (E_RNA) where: Base-Base interactions energy: -207.643 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.062 local terms energy: -111.875942 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -227.045602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.045602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.045602 (E_RNA) where: Base-Base interactions energy: -125.455 where: short stacking energy: -74.510 Base-Backbone interact. energy: 0.691 local terms energy: -102.282001 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -211.091325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.091325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.091325 (E_RNA) where: Base-Base interactions energy: -134.359 where: short stacking energy: -58.400 Base-Backbone interact. energy: 0.334 local terms energy: -77.066126 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -463.332041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.332041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.332041 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.001 local terms energy: -158.806860 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -448.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.222552 (E_RNA) where: Base-Base interactions energy: -315.860 where: short stacking energy: -126.623 Base-Backbone interact. energy: 0.315 local terms energy: -132.677836 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -449.507773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.507773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.507773 (E_RNA) where: Base-Base interactions energy: -314.582 where: short stacking energy: -119.410 Base-Backbone interact. energy: -0.497 local terms energy: -134.428220 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -33.531 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -397.001112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.001112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.001112 (E_RNA) where: Base-Base interactions energy: -249.340 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.256 local terms energy: -147.405800 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -416.536604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.536604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536604 (E_RNA) where: Base-Base interactions energy: -281.139 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.325 local terms energy: -135.072374 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -422.972961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.972961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.972961 (E_RNA) where: Base-Base interactions energy: -282.419 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.283 local terms energy: -140.270233 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -339.384081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.384081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.384081 (E_RNA) where: Base-Base interactions energy: -217.222 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.081 local terms energy: -122.081149 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -32.292 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -238.822796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.822796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.822796 (E_RNA) where: Base-Base interactions energy: -125.078 where: short stacking energy: -61.523 Base-Backbone interact. energy: -1.390 local terms energy: -112.354990 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -243.290319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.290319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.290319 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -56.526 Base-Backbone interact. energy: 3.064 local terms energy: -89.399851 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -205.217718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.217718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.217718 (E_RNA) where: Base-Base interactions energy: -104.054 where: short stacking energy: -55.396 Base-Backbone interact. energy: -0.229 local terms energy: -100.935191 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -465.370883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.370883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.370883 (E_RNA) where: Base-Base interactions energy: -311.876 where: short stacking energy: -153.168 Base-Backbone interact. energy: 0.280 local terms energy: -153.774884 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -454.361901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.361901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.361901 (E_RNA) where: Base-Base interactions energy: -312.705 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.655 local terms energy: -141.001911 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -29.177 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -436.309274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.309274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.309274 (E_RNA) where: Base-Base interactions energy: -304.006 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.341 local terms energy: -131.962521 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -421.863222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.863222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.863222 (E_RNA) where: Base-Base interactions energy: -290.066 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.114 local terms energy: -131.682925 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -408.765878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.765878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.765878 (E_RNA) where: Base-Base interactions energy: -265.589 where: short stacking energy: -115.068 Base-Backbone interact. energy: -0.063 local terms energy: -143.114194 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -36.657 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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -394.908876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.908876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.908876 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.556 local terms energy: -122.276481 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -348.637166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.637166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.637166 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -106.595 Base-Backbone interact. energy: -0.234 local terms energy: -120.201000 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -275.437061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.437061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.437061 (E_RNA) where: Base-Base interactions energy: -158.217 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.255 local terms energy: -116.964987 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -240.894479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.894479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.894479 (E_RNA) where: Base-Base interactions energy: -143.792 where: short stacking energy: -71.342 Base-Backbone interact. energy: -1.938 local terms energy: -95.164764 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -137.434998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.434998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.434998 (E_RNA) where: Base-Base interactions energy: -42.179 where: short stacking energy: -38.779 Base-Backbone interact. energy: -0.342 local terms energy: -94.913655 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -5.662 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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -460.836840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.836840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.836840 (E_RNA) where: Base-Base interactions energy: -308.795 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.010 local terms energy: -152.031221 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -452.492678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.492678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.492678 (E_RNA) where: Base-Base interactions energy: -328.854 where: short stacking energy: -131.699 Base-Backbone interact. energy: -0.386 local terms energy: -123.253168 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -426.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.210431 (E_RNA) where: Base-Base interactions energy: -288.994 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.341 local terms energy: -136.875819 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -425.972924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.972924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.972924 (E_RNA) where: Base-Base interactions energy: -299.276 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.950 local terms energy: -125.746406 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -412.453836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.453836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.453836 (E_RNA) where: Base-Base interactions energy: -285.862 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.252 local terms energy: -126.339431 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -31.598 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -417.523165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.523165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.523165 (E_RNA) where: Base-Base interactions energy: -286.411 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.047 local terms energy: -131.065954 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -274.984220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.984220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.984220 (E_RNA) where: Base-Base interactions energy: -175.145 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.316 local terms energy: -99.523196 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -13.132 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -298.510787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.510787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.510787 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.318 local terms energy: -93.903975 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -8.782 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -216.364560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.364560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.364560 (E_RNA) where: Base-Base interactions energy: -112.908 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.464 local terms energy: -102.991860 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -134.331862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.331862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.331862 (E_RNA) where: Base-Base interactions energy: -50.922 where: short stacking energy: -42.330 Base-Backbone interact. energy: -0.109 local terms energy: -83.300795 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -461.545340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.545340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.545340 (E_RNA) where: Base-Base interactions energy: -316.289 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.248 local terms energy: -145.008121 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -451.103362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.103362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.103362 (E_RNA) where: Base-Base interactions energy: -317.097 where: short stacking energy: -127.675 Base-Backbone interact. energy: 0.513 local terms energy: -134.520051 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -439.214544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.214544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.214544 (E_RNA) where: Base-Base interactions energy: -294.447 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.576 local terms energy: -144.191204 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -39.992 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: 233 Temperature: 1.050000 Total energy: -418.835750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.835750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.835750 (E_RNA) where: Base-Base interactions energy: -284.260 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.113 local terms energy: -134.463487 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -405.890495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.890495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.890495 (E_RNA) where: Base-Base interactions energy: -270.336 where: short stacking energy: -119.227 Base-Backbone interact. energy: -0.765 local terms energy: -134.789520 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -34.366 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -403.804945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.804945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.804945 (E_RNA) where: Base-Base interactions energy: -271.612 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.097 local terms energy: -132.096130 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -39.745 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -308.312423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.312423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.312423 (E_RNA) where: Base-Base interactions energy: -197.340 where: short stacking energy: -108.682 Base-Backbone interact. energy: -0.289 local terms energy: -110.683761 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -23.889 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: 233 Temperature: 1.250000 Total energy: -277.113472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.113472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.113472 (E_RNA) where: Base-Base interactions energy: -178.322 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.343 local terms energy: -98.448447 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -233.344012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.344012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.344012 (E_RNA) where: Base-Base interactions energy: -131.987 where: short stacking energy: -62.721 Base-Backbone interact. energy: -0.630 local terms energy: -100.726319 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -7.770 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: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -131.452415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.452415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.452415 (E_RNA) where: Base-Base interactions energy: -65.427 where: short stacking energy: -34.718 Base-Backbone interact. energy: 0.659 local terms energy: -66.684600 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -1.393 tors. eta vs tors. theta energy: -0.067 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -472.108012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.108012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.108012 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.677 local terms energy: -146.640254 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -456.511163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.511163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.511163 (E_RNA) where: Base-Base interactions energy: -310.248 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.045 local terms energy: -146.217561 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -45.877 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -433.943652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.943652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.943652 (E_RNA) where: Base-Base interactions energy: -298.863 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.142 local terms energy: -134.938495 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -427.796620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.796620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.796620 (E_RNA) where: Base-Base interactions energy: -302.811 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.192 local terms energy: -124.793636 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -423.101463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.101463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.101463 (E_RNA) where: Base-Base interactions energy: -281.145 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.093 local terms energy: -141.863706 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -41.141 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -409.351476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.351476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.351476 (E_RNA) where: Base-Base interactions energy: -279.856 where: short stacking energy: -123.160 Base-Backbone interact. energy: 0.027 local terms energy: -129.521789 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -32.587 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: 234 Temperature: 1.200000 Total energy: -294.140167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.140167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.140167 (E_RNA) where: Base-Base interactions energy: -187.130 where: short stacking energy: -90.459 Base-Backbone interact. energy: -0.944 local terms energy: -106.065876 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -286.584770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.584770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.584770 (E_RNA) where: Base-Base interactions energy: -184.220 where: short stacking energy: -83.777 Base-Backbone interact. energy: 0.590 local terms energy: -102.955182 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -10.175 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: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -211.201025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.201025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.201025 (E_RNA) where: Base-Base interactions energy: -119.918 where: short stacking energy: -68.167 Base-Backbone interact. energy: -1.175 local terms energy: -90.108226 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -124.663582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.663582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.663582 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -31.930 Base-Backbone interact. energy: -0.363 local terms energy: -87.105154 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -457.595608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.595608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.595608 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.242 local terms energy: -142.595327 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -446.210509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.210509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210509 (E_RNA) where: Base-Base interactions energy: -292.980 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.127 local terms energy: -153.103612 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -425.296046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.296046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.296046 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -130.827 Base-Backbone interact. energy: -0.888 local terms energy: -129.709199 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -35.213 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -431.993195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.993195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.993195 (E_RNA) where: Base-Base interactions energy: -290.090 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.226 local terms energy: -141.676573 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -404.758755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.758755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.758755 (E_RNA) where: Base-Base interactions energy: -271.474 where: short stacking energy: -117.878 Base-Backbone interact. energy: -1.484 local terms energy: -131.801078 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -391.623950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.623950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.623950 (E_RNA) where: Base-Base interactions energy: -270.692 where: short stacking energy: -113.663 Base-Backbone interact. energy: 1.111 local terms energy: -122.043131 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -292.819672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.819672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.819672 (E_RNA) where: Base-Base interactions energy: -193.099 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.408 local terms energy: -99.312444 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -303.831718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.831718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.831718 (E_RNA) where: Base-Base interactions energy: -195.939 where: short stacking energy: -94.109 Base-Backbone interact. energy: -1.586 local terms energy: -106.306434 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -19.657 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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -219.130244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.130244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.130244 (E_RNA) where: Base-Base interactions energy: -110.613 where: short stacking energy: -64.194 Base-Backbone interact. energy: 1.063 local terms energy: -109.579772 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -132.070070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.070070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.070070 (E_RNA) where: Base-Base interactions energy: -41.870 where: short stacking energy: -38.547 Base-Backbone interact. energy: 1.173 local terms energy: -91.372798 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -464.757037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.757037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.757037 (E_RNA) where: Base-Base interactions energy: -318.090 where: short stacking energy: -132.963 Base-Backbone interact. energy: 1.610 local terms energy: -148.276255 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -450.003256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.003256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.003256 (E_RNA) where: Base-Base interactions energy: -305.402 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.154 local terms energy: -144.447402 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -446.960957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.960957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.960957 (E_RNA) where: Base-Base interactions energy: -296.783 where: short stacking energy: -141.107 Base-Backbone interact. energy: 1.094 local terms energy: -151.271736 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -40.760 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -414.551725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.551725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.551725 (E_RNA) where: Base-Base interactions energy: -276.114 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.374 local terms energy: -138.064169 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.433 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -413.494862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.494862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.494862 (E_RNA) where: Base-Base interactions energy: -288.178 where: short stacking energy: -110.580 Base-Backbone interact. energy: -1.894 local terms energy: -123.422191 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -379.644157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.644157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.644157 (E_RNA) where: Base-Base interactions energy: -262.092 where: short stacking energy: -117.412 Base-Backbone interact. energy: 0.302 local terms energy: -117.853688 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -31.740 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -316.369632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.369632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.369632 (E_RNA) where: Base-Base interactions energy: -194.045 where: short stacking energy: -90.384 Base-Backbone interact. energy: -1.235 local terms energy: -121.089682 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -268.315385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.315385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.315385 (E_RNA) where: Base-Base interactions energy: -166.129 where: short stacking energy: -89.814 Base-Backbone interact. energy: 1.108 local terms energy: -103.294046 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -19.635 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: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -224.411944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.411944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.411944 (E_RNA) where: Base-Base interactions energy: -121.871 where: short stacking energy: -66.733 Base-Backbone interact. energy: 0.186 local terms energy: -102.727423 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -12.190 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -141.060812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.060812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.060812 (E_RNA) where: Base-Base interactions energy: -56.179 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.127 local terms energy: -84.755225 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -9.541 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -485.906664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.906664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.906664 (E_RNA) where: Base-Base interactions energy: -341.307 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.505 local terms energy: -144.095421 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -444.675985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.675985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.675985 (E_RNA) where: Base-Base interactions energy: -292.175 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.589 local terms energy: -151.911824 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -444.794506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.794506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.794506 (E_RNA) where: Base-Base interactions energy: -295.278 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.005 local terms energy: -149.510975 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -421.140355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.140355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.140355 (E_RNA) where: Base-Base interactions energy: -280.263 where: short stacking energy: -132.772 Base-Backbone interact. energy: 0.227 local terms energy: -141.104619 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -38.960 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -422.658960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.658960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.658960 (E_RNA) where: Base-Base interactions energy: -291.328 where: short stacking energy: -124.267 Base-Backbone interact. energy: -1.012 local terms energy: -130.319644 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -393.570639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.570639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.570639 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -119.411 Base-Backbone interact. energy: -0.212 local terms energy: -131.951403 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -321.071034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.071034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.071034 (E_RNA) where: Base-Base interactions energy: -201.275 where: short stacking energy: -93.203 Base-Backbone interact. energy: 1.853 local terms energy: -121.648749 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -28.277 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: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -226.029939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.029939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.029939 (E_RNA) where: Base-Base interactions energy: -124.705 where: short stacking energy: -70.199 Base-Backbone interact. energy: 0.938 local terms energy: -102.263452 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -14.071 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -228.526126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.526126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.526126 (E_RNA) where: Base-Base interactions energy: -130.518 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.429 local terms energy: -97.579998 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -6.332 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -117.002703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.002703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.002703 (E_RNA) where: Base-Base interactions energy: -40.836 where: short stacking energy: -34.765 Base-Backbone interact. energy: -0.280 local terms energy: -75.886170 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: 6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -479.106612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.106612 (E_RNA) where: Base-Base interactions energy: -331.830 where: short stacking energy: -131.605 Base-Backbone interact. energy: -1.299 local terms energy: -145.976714 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -454.316669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.316669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.316669 (E_RNA) where: Base-Base interactions energy: -300.044 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.249 local terms energy: -154.023789 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -432.668498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.668498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.668498 (E_RNA) where: Base-Base interactions energy: -299.410 where: short stacking energy: -132.742 Base-Backbone interact. energy: -0.259 local terms energy: -132.999070 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -35.413 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -433.402473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.402473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.402473 (E_RNA) where: Base-Base interactions energy: -292.328 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.073 local terms energy: -141.001708 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -421.526692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.526692 (E_RNA) where: Base-Base interactions energy: -279.233 where: short stacking energy: -122.442 Base-Backbone interact. energy: -1.155 local terms energy: -141.139061 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -404.677261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.677261 (E_RNA) where: Base-Base interactions energy: -281.123 where: short stacking energy: -120.977 Base-Backbone interact. energy: -0.168 local terms energy: -123.387113 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -33.460 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -337.479761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.479761 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -106.488 Base-Backbone interact. energy: 1.410 local terms energy: -114.163553 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -26.870 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -212.302814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.302814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.302814 (E_RNA) where: Base-Base interactions energy: -123.373 where: short stacking energy: -73.370 Base-Backbone interact. energy: 1.308 local terms energy: -90.237750 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -216.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.565671 (E_RNA) where: Base-Base interactions energy: -121.947 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.768 local terms energy: -93.850154 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -130.060105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.060105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.060105 (E_RNA) where: Base-Base interactions energy: -42.455 where: short stacking energy: -40.888 Base-Backbone interact. energy: -0.201 local terms energy: -87.404662 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -1.972 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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -482.535970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535970 (E_RNA) where: Base-Base interactions energy: -328.093 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.921 local terms energy: -153.521827 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -448.899183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.899183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.899183 (E_RNA) where: Base-Base interactions energy: -297.464 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.082 local terms energy: -151.353015 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -431.085761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.085761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.085761 (E_RNA) where: Base-Base interactions energy: -297.663 where: short stacking energy: -129.635 Base-Backbone interact. energy: -0.674 local terms energy: -132.748625 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -421.890322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.890322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.890322 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.207 local terms energy: -139.464126 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -418.507022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.507022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.507022 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -116.567 Base-Backbone interact. energy: 0.386 local terms energy: -132.244837 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -26.499 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -377.788731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.788731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.788731 (E_RNA) where: Base-Base interactions energy: -266.619 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.402 local terms energy: -110.767665 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -315.194121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.194121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.194121 (E_RNA) where: Base-Base interactions energy: -217.141 where: short stacking energy: -98.419 Base-Backbone interact. energy: 0.238 local terms energy: -98.290723 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -241.991104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.991104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.991104 (E_RNA) where: Base-Base interactions energy: -154.570 where: short stacking energy: -72.442 Base-Backbone interact. energy: 3.793 local terms energy: -91.213992 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -218.405161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.405161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.405161 (E_RNA) where: Base-Base interactions energy: -122.902 where: short stacking energy: -72.821 Base-Backbone interact. energy: -0.445 local terms energy: -95.058535 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -132.524749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.524749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.524749 (E_RNA) where: Base-Base interactions energy: -39.772 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.662 local terms energy: -92.090486 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -471.573026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.573026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.573026 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -131.821 Base-Backbone interact. energy: 0.782 local terms energy: -130.855647 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -447.372029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.372029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.372029 (E_RNA) where: Base-Base interactions energy: -294.378 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.085 local terms energy: -152.909572 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -425.974719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.974719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.974719 (E_RNA) where: Base-Base interactions energy: -290.352 where: short stacking energy: -127.632 Base-Backbone interact. energy: 0.629 local terms energy: -136.252244 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.830 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -433.280690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.280690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.280690 (E_RNA) where: Base-Base interactions energy: -288.089 where: short stacking energy: -123.467 Base-Backbone interact. energy: -0.425 local terms energy: -144.766227 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -36.457 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -410.571664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.571664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.571664 (E_RNA) where: Base-Base interactions energy: -284.432 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.916 local terms energy: -125.223280 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -34.094 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -406.267644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.267644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.267644 (E_RNA) where: Base-Base interactions energy: -284.769 where: short stacking energy: -115.595 Base-Backbone interact. energy: 0.203 local terms energy: -121.701586 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -27.708 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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -337.219331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.219331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.219331 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -107.880 Base-Backbone interact. energy: -2.088 local terms energy: -120.070965 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -243.633177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.633177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.633177 (E_RNA) where: Base-Base interactions energy: -141.295 where: short stacking energy: -71.390 Base-Backbone interact. energy: -0.077 local terms energy: -102.260662 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -219.551412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.551412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.551412 (E_RNA) where: Base-Base interactions energy: -131.694 where: short stacking energy: -66.507 Base-Backbone interact. energy: 0.392 local terms energy: -88.249370 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -12.729 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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -128.040060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.040060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.040060 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.336 local terms energy: -81.068949 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -477.593417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.593417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593417 (E_RNA) where: Base-Base interactions energy: -334.423 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.992 local terms energy: -142.178509 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -36.933 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: 241 Temperature: 0.950000 Total energy: -440.113385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.113385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.113385 (E_RNA) where: Base-Base interactions energy: -296.209 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.242 local terms energy: -143.662345 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -451.898489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.898489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.898489 (E_RNA) where: Base-Base interactions energy: -302.089 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.042 local terms energy: -149.767339 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -41.291 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -408.406361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.406361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.406361 (E_RNA) where: Base-Base interactions energy: -286.317 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.710 local terms energy: -121.379052 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -35.315 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -429.713937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.713937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.713937 (E_RNA) where: Base-Base interactions energy: -282.377 where: short stacking energy: -126.764 Base-Backbone interact. energy: -0.015 local terms energy: -147.322370 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -393.287825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.287825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.287825 (E_RNA) where: Base-Base interactions energy: -263.325 where: short stacking energy: -116.237 Base-Backbone interact. energy: 0.275 local terms energy: -130.237147 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -291.927507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.927507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.927507 (E_RNA) where: Base-Base interactions energy: -191.459 where: short stacking energy: -94.606 Base-Backbone interact. energy: -1.182 local terms energy: -99.286584 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -282.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.640819 (E_RNA) where: Base-Base interactions energy: -180.642 where: short stacking energy: -76.427 Base-Backbone interact. energy: -0.632 local terms energy: -101.367194 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -9.910 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -217.281746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.281746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.281746 (E_RNA) where: Base-Base interactions energy: -128.261 where: short stacking energy: -76.769 Base-Backbone interact. energy: 1.759 local terms energy: -90.779839 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -137.437251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.437251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.437251 (E_RNA) where: Base-Base interactions energy: -54.995 where: short stacking energy: -46.328 Base-Backbone interact. energy: -0.321 local terms energy: -82.121127 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -474.342258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.342258 (E_RNA) where: Base-Base interactions energy: -328.223 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.532 local terms energy: -145.587105 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -435.879803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.879803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.879803 (E_RNA) where: Base-Base interactions energy: -288.343 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.341 local terms energy: -147.196388 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -446.159725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.159725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.159725 (E_RNA) where: Base-Base interactions energy: -291.196 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.140 local terms energy: -154.823326 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -442.983940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.983940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.983940 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -131.999 Base-Backbone interact. energy: -1.001 local terms energy: -145.937017 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -390.810051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.810051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.810051 (E_RNA) where: Base-Base interactions energy: -265.716 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.419 local terms energy: -124.675365 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -410.255533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.255533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.255533 (E_RNA) where: Base-Base interactions energy: -267.710 where: short stacking energy: -119.483 Base-Backbone interact. energy: 0.151 local terms energy: -142.696328 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -38.990 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: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -272.676330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.676330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.676330 (E_RNA) where: Base-Base interactions energy: -162.822 where: short stacking energy: -76.203 Base-Backbone interact. energy: -0.401 local terms energy: -109.453372 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -15.980 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -250.390322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.390322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.390322 (E_RNA) where: Base-Base interactions energy: -150.742 where: short stacking energy: -64.210 Base-Backbone interact. energy: -1.931 local terms energy: -97.718096 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -3.235 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -199.338940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.338940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.338940 (E_RNA) where: Base-Base interactions energy: -101.717 where: short stacking energy: -57.443 Base-Backbone interact. energy: -0.121 local terms energy: -97.500642 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -3.647 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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -133.922494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.922494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.922494 (E_RNA) where: Base-Base interactions energy: -59.391 where: short stacking energy: -59.391 Base-Backbone interact. energy: 0.408 local terms energy: -74.939337 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -477.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.455018 (E_RNA) where: Base-Base interactions energy: -331.015 where: short stacking energy: -136.642 Base-Backbone interact. energy: 0.192 local terms energy: -146.631753 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -452.039770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.039770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.039770 (E_RNA) where: Base-Base interactions energy: -303.409 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.355 local terms energy: -148.275866 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -449.510939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.510939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510939 (E_RNA) where: Base-Base interactions energy: -296.339 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.111 local terms energy: -153.061113 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -40.531 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -441.408733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.408733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.408733 (E_RNA) where: Base-Base interactions energy: -299.875 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.151 local terms energy: -141.382610 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -411.144481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.144481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.144481 (E_RNA) where: Base-Base interactions energy: -283.567 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.684 local terms energy: -126.894234 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -419.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.127132 (E_RNA) where: Base-Base interactions energy: -282.920 where: short stacking energy: -130.888 Base-Backbone interact. energy: -0.135 local terms energy: -136.072427 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -40.159 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -314.062725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.062725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.062725 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.218 local terms energy: -108.848604 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -208.395624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.395624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.395624 (E_RNA) where: Base-Base interactions energy: -119.492 where: short stacking energy: -62.865 Base-Backbone interact. energy: 1.504 local terms energy: -90.407924 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -234.459817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.459817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.459817 (E_RNA) where: Base-Base interactions energy: -133.004 where: short stacking energy: -72.250 Base-Backbone interact. energy: -0.749 local terms energy: -100.706728 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -13.171 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -138.064865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.064865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.064865 (E_RNA) where: Base-Base interactions energy: -53.622 where: short stacking energy: -48.076 Base-Backbone interact. energy: -0.834 local terms energy: -83.609022 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -472.579381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.579381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.579381 (E_RNA) where: Base-Base interactions energy: -338.688 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.398 local terms energy: -133.493452 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -453.441070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.441070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.441070 (E_RNA) where: Base-Base interactions energy: -310.377 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.187 local terms energy: -142.877655 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -39.601 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: 244 Temperature: 1.000000 Total energy: -452.540152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.540152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.540152 (E_RNA) where: Base-Base interactions energy: -300.951 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.241 local terms energy: -151.347996 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -38.733 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -429.039300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.039300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.039300 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.098 local terms energy: -142.954190 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -420.951481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.951481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.951481 (E_RNA) where: Base-Base interactions energy: -274.982 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.002 local terms energy: -145.967367 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -38.726 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: 244 Temperature: 1.150000 Total energy: -424.291912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.291912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.291912 (E_RNA) where: Base-Base interactions energy: -296.288 where: short stacking energy: -125.629 Base-Backbone interact. energy: 1.484 local terms energy: -129.487779 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -28.265 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: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -295.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.550574 (E_RNA) where: Base-Base interactions energy: -191.677 where: short stacking energy: -84.686 Base-Backbone interact. energy: 0.604 local terms energy: -104.477228 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -248.694398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.694398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.694398 (E_RNA) where: Base-Base interactions energy: -158.535 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.598 local terms energy: -89.562119 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -145.538890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.538890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.538890 (E_RNA) where: Base-Base interactions energy: -60.590 where: short stacking energy: -31.864 Base-Backbone interact. energy: -1.740 local terms energy: -83.209317 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -188.798883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.798883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.798883 (E_RNA) where: Base-Base interactions energy: -109.912 where: short stacking energy: -66.329 Base-Backbone interact. energy: 0.438 local terms energy: -79.324747 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -17.977 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -474.903936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.903936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.903936 (E_RNA) where: Base-Base interactions energy: -333.739 where: short stacking energy: -136.603 Base-Backbone interact. energy: -1.404 local terms energy: -139.761097 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -445.685672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.685672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.685672 (E_RNA) where: Base-Base interactions energy: -303.827 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.382 local terms energy: -141.476956 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -434.509759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.509759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.509759 (E_RNA) where: Base-Base interactions energy: -298.373 where: short stacking energy: -133.826 Base-Backbone interact. energy: 1.073 local terms energy: -137.210056 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -17.038 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -416.839955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.839955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.839955 (E_RNA) where: Base-Base interactions energy: -281.558 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.165 local terms energy: -135.116793 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -420.841842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.841842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.841842 (E_RNA) where: Base-Base interactions energy: -281.447 where: short stacking energy: -121.633 Base-Backbone interact. energy: -0.333 local terms energy: -139.061991 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -35.665 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: 245 Temperature: 1.150000 Total energy: -424.992783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.992783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.992783 (E_RNA) where: Base-Base interactions energy: -299.025 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.962 local terms energy: -125.006194 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -34.485 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -269.973612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.973612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.973612 (E_RNA) where: Base-Base interactions energy: -173.723 where: short stacking energy: -81.679 Base-Backbone interact. energy: -0.395 local terms energy: -95.855722 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -9.879 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -210.004671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.004671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.004671 (E_RNA) where: Base-Base interactions energy: -109.015 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.275 local terms energy: -100.714818 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -133.691575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.691575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.691575 (E_RNA) where: Base-Base interactions energy: -60.089 where: short stacking energy: -40.068 Base-Backbone interact. energy: 0.843 local terms energy: -74.445695 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: 4.680 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -156.476984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.476984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.476984 (E_RNA) where: Base-Base interactions energy: -75.705 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.439 local terms energy: -80.332609 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: 0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -479.039906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.039906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.039906 (E_RNA) where: Base-Base interactions energy: -330.810 where: short stacking energy: -142.349 Base-Backbone interact. energy: -0.335 local terms energy: -147.894777 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -39.182 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -440.187016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.187016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.187016 (E_RNA) where: Base-Base interactions energy: -292.318 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.244 local terms energy: -147.625486 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -37.324 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -429.681055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.681055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.681055 (E_RNA) where: Base-Base interactions energy: -283.346 where: short stacking energy: -131.728 Base-Backbone interact. energy: -0.078 local terms energy: -146.256402 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -35.732 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -423.259828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.259828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.259828 (E_RNA) where: Base-Base interactions energy: -288.619 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.415 local terms energy: -134.226482 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -411.834664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.834664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.834664 (E_RNA) where: Base-Base interactions energy: -274.522 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.065 local terms energy: -137.247138 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -399.261363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.261363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.261363 (E_RNA) where: Base-Base interactions energy: -277.706 where: short stacking energy: -117.571 Base-Backbone interact. energy: 0.464 local terms energy: -122.019551 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -32.221 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -254.460611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.460611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.460611 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -79.784 Base-Backbone interact. energy: 1.068 local terms energy: -108.120172 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -207.819127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.819127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.819127 (E_RNA) where: Base-Base interactions energy: -116.125 where: short stacking energy: -74.164 Base-Backbone interact. energy: -0.063 local terms energy: -91.630813 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -133.392185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.392185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.392185 (E_RNA) where: Base-Base interactions energy: -51.905 where: short stacking energy: -33.308 Base-Backbone interact. energy: -1.842 local terms energy: -79.644950 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -12.640 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -132.181081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.181081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.181081 (E_RNA) where: Base-Base interactions energy: -46.289 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.302 local terms energy: -85.589917 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -10.027 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -478.142841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.142841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.142841 (E_RNA) where: Base-Base interactions energy: -340.694 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.380 local terms energy: -137.069062 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -38.724 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -445.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.026068 (E_RNA) where: Base-Base interactions energy: -294.842 where: short stacking energy: -131.795 Base-Backbone interact. energy: -0.370 local terms energy: -149.813944 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -39.431 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: 247 Temperature: 1.000000 Total energy: -417.402427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.402427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.402427 (E_RNA) where: Base-Base interactions energy: -283.756 where: short stacking energy: -125.132 Base-Backbone interact. energy: -1.816 local terms energy: -131.830095 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -423.300890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.300890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.300890 (E_RNA) where: Base-Base interactions energy: -286.271 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.063 local terms energy: -136.967481 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -411.182006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.182006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.182006 (E_RNA) where: Base-Base interactions energy: -279.509 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.098 local terms energy: -131.574863 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -401.309239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.309239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.309239 (E_RNA) where: Base-Base interactions energy: -280.345 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.293 local terms energy: -120.670931 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -248.978339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.978339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.978339 (E_RNA) where: Base-Base interactions energy: -144.509 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.288 local terms energy: -104.181080 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -202.097255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.097255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.097255 (E_RNA) where: Base-Base interactions energy: -123.713 where: short stacking energy: -61.706 Base-Backbone interact. energy: 0.032 local terms energy: -78.417074 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -3.131 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: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -164.062956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.062956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.062956 (E_RNA) where: Base-Base interactions energy: -61.694 where: short stacking energy: -51.264 Base-Backbone interact. energy: -0.397 local terms energy: -101.971433 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -125.094848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.094848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.094848 (E_RNA) where: Base-Base interactions energy: -42.318 where: short stacking energy: -37.701 Base-Backbone interact. energy: -1.951 local terms energy: -80.825311 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: 3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -480.729534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.729534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.729534 (E_RNA) where: Base-Base interactions energy: -337.381 where: short stacking energy: -133.321 Base-Backbone interact. energy: 1.133 local terms energy: -144.481071 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -443.358136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.358136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.358136 (E_RNA) where: Base-Base interactions energy: -305.427 where: short stacking energy: -128.590 Base-Backbone interact. energy: -0.337 local terms energy: -137.594219 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -37.464 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -427.248816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.248816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.248816 (E_RNA) where: Base-Base interactions energy: -292.185 where: short stacking energy: -134.420 Base-Backbone interact. energy: -0.307 local terms energy: -134.756889 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -406.481281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.481281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.481281 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.142 local terms energy: -140.441052 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -429.375495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.375495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.375495 (E_RNA) where: Base-Base interactions energy: -279.109 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.038 local terms energy: -150.229042 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -44.492 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -387.223245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.223245 (E_RNA) where: Base-Base interactions energy: -261.112 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.751 local terms energy: -125.360122 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -37.174 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: 248 Temperature: 1.200000 Total energy: -250.800442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.800442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800442 (E_RNA) where: Base-Base interactions energy: -158.331 where: short stacking energy: -75.611 Base-Backbone interact. energy: -0.695 local terms energy: -91.774290 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -18.348 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -202.410699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.410699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.410699 (E_RNA) where: Base-Base interactions energy: -112.475 where: short stacking energy: -70.323 Base-Backbone interact. energy: -0.123 local terms energy: -89.812910 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -5.216 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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -146.046799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.046799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.046799 (E_RNA) where: Base-Base interactions energy: -52.795 where: short stacking energy: -52.664 Base-Backbone interact. energy: 0.006 local terms energy: -93.257601 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -130.446191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.446191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.446191 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -38.335 Base-Backbone interact. energy: -0.538 local terms energy: -87.568744 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -487.618725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.618725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.618725 (E_RNA) where: Base-Base interactions energy: -337.024 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.733 local terms energy: -149.861840 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.375 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: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -455.869311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.869311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.869311 (E_RNA) where: Base-Base interactions energy: -314.742 where: short stacking energy: -146.268 Base-Backbone interact. energy: -0.165 local terms energy: -140.962465 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -442.343384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.343384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.343384 (E_RNA) where: Base-Base interactions energy: -294.794 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.239 local terms energy: -147.310883 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -433.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.760923 (E_RNA) where: Base-Base interactions energy: -289.067 where: short stacking energy: -135.124 Base-Backbone interact. energy: 1.497 local terms energy: -146.190612 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -406.707665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.707665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.707665 (E_RNA) where: Base-Base interactions energy: -270.241 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.236 local terms energy: -136.230657 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -394.792116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.792116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.792116 (E_RNA) where: Base-Base interactions energy: -268.819 where: short stacking energy: -116.973 Base-Backbone interact. energy: -0.476 local terms energy: -125.496833 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -265.059650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.059650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.059650 (E_RNA) where: Base-Base interactions energy: -154.053 where: short stacking energy: -88.165 Base-Backbone interact. energy: -1.671 local terms energy: -109.336247 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -11.824 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -223.765792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.765792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.765792 (E_RNA) where: Base-Base interactions energy: -128.103 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.746 local terms energy: -94.917065 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -5.190 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: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -138.180685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.180685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.180685 (E_RNA) where: Base-Base interactions energy: -45.557 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.438 local terms energy: -92.185607 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -1.769 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -125.171212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.171212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.171212 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -36.705 Base-Backbone interact. energy: -0.177 local terms energy: -83.105473 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -467.832208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.832208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.832208 (E_RNA) where: Base-Base interactions energy: -322.544 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.026 local terms energy: -145.262456 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -47.497 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -469.267445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.267445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.267445 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -130.787 Base-Backbone interact. energy: -0.426 local terms energy: -144.414912 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -39.549 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -440.617491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.617491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.617491 (E_RNA) where: Base-Base interactions energy: -291.239 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.015 local terms energy: -149.363025 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -424.981097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.981097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.981097 (E_RNA) where: Base-Base interactions energy: -283.620 where: short stacking energy: -130.757 Base-Backbone interact. energy: 0.721 local terms energy: -142.082339 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -38.397 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -411.276121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.276121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.276121 (E_RNA) where: Base-Base interactions energy: -281.678 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.313 local terms energy: -129.285532 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -390.034548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.034548 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -116.235 Base-Backbone interact. energy: 0.498 local terms energy: -134.094864 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -246.473605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.473605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.473605 (E_RNA) where: Base-Base interactions energy: -141.143 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.305 local terms energy: -105.026067 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -230.553186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.553186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.553186 (E_RNA) where: Base-Base interactions energy: -151.519 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.967 local terms energy: -78.067291 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -2.240 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -141.349391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.349391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.349391 (E_RNA) where: Base-Base interactions energy: -51.079 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.409 local terms energy: -89.861892 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -136.568886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.568886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.568886 (E_RNA) where: Base-Base interactions energy: -51.419 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.053 local terms energy: -85.095978 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -459.202677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.202677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.202677 (E_RNA) where: Base-Base interactions energy: -305.412 where: short stacking energy: -144.386 Base-Backbone interact. energy: -0.274 local terms energy: -153.516767 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -453.174190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.174190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.174190 (E_RNA) where: Base-Base interactions energy: -296.704 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.207 local terms energy: -156.263023 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -464.834570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.834570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.834570 (E_RNA) where: Base-Base interactions energy: -326.561 where: short stacking energy: -126.413 Base-Backbone interact. energy: 0.108 local terms energy: -138.381227 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -426.013683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.013683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.013683 (E_RNA) where: Base-Base interactions energy: -289.989 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.219 local terms energy: -135.805115 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.298 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -402.042763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.042763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.042763 (E_RNA) where: Base-Base interactions energy: -274.535 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.287 local terms energy: -127.219965 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -388.200093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.200093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.200093 (E_RNA) where: Base-Base interactions energy: -254.734 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.092 local terms energy: -133.373934 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -246.437410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.437410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437410 (E_RNA) where: Base-Base interactions energy: -146.831 where: short stacking energy: -80.789 Base-Backbone interact. energy: 10.357 local terms energy: -109.962993 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -227.118859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.118859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.118859 (E_RNA) where: Base-Base interactions energy: -124.210 where: short stacking energy: -58.653 Base-Backbone interact. energy: -0.656 local terms energy: -102.252653 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -16.120 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: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -153.345449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.345449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.345449 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -43.041 Base-Backbone interact. energy: -0.282 local terms energy: -81.387354 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -210.519795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.519795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.519795 (E_RNA) where: Base-Base interactions energy: -105.418 where: short stacking energy: -63.183 Base-Backbone interact. energy: -0.375 local terms energy: -104.727507 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -463.683058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.683058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.683058 (E_RNA) where: Base-Base interactions energy: -307.639 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.362 local terms energy: -155.682652 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -449.961128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.961128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.961128 (E_RNA) where: Base-Base interactions energy: -292.238 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.093 local terms energy: -157.630019 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -44.185 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: 252 Temperature: 1.000000 Total energy: -465.080598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.080598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.080598 (E_RNA) where: Base-Base interactions energy: -327.830 where: short stacking energy: -129.174 Base-Backbone interact. energy: -1.515 local terms energy: -135.735951 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -428.932374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.932374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.932374 (E_RNA) where: Base-Base interactions energy: -299.035 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.991 local terms energy: -128.906823 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -421.645983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.645983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.645983 (E_RNA) where: Base-Base interactions energy: -283.824 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.202 local terms energy: -137.619711 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -381.370535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.370535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.370535 (E_RNA) where: Base-Base interactions energy: -265.594 where: short stacking energy: -106.468 Base-Backbone interact. energy: -1.004 local terms energy: -114.772505 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -26.145 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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -248.223834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.223834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.223834 (E_RNA) where: Base-Base interactions energy: -143.632 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.232 local terms energy: -104.359393 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -15.152 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -256.279118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.279118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.279118 (E_RNA) where: Base-Base interactions energy: -153.380 where: short stacking energy: -78.720 Base-Backbone interact. energy: 0.021 local terms energy: -102.919607 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -226.171442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.171442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.171442 (E_RNA) where: Base-Base interactions energy: -119.111 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.859 local terms energy: -106.201827 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -207.705165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.705165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.705165 (E_RNA) where: Base-Base interactions energy: -121.726 where: short stacking energy: -63.835 Base-Backbone interact. energy: -0.780 local terms energy: -85.199038 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -466.818923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.818923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818923 (E_RNA) where: Base-Base interactions energy: -317.840 where: short stacking energy: -148.977 Base-Backbone interact. energy: 0.039 local terms energy: -149.018240 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -43.006 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -460.075737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.075737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.075737 (E_RNA) where: Base-Base interactions energy: -327.924 where: short stacking energy: -121.473 Base-Backbone interact. energy: -1.136 local terms energy: -131.015853 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -32.093 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -437.248733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.248733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248733 (E_RNA) where: Base-Base interactions energy: -295.780 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.015 local terms energy: -141.453542 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -405.390303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.390303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.390303 (E_RNA) where: Base-Base interactions energy: -275.885 where: short stacking energy: -121.459 Base-Backbone interact. energy: -0.288 local terms energy: -129.217712 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -414.057506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.057506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.057506 (E_RNA) where: Base-Base interactions energy: -283.735 where: short stacking energy: -118.511 Base-Backbone interact. energy: 0.006 local terms energy: -130.329061 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -376.466704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.466704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.466704 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -105.333 Base-Backbone interact. energy: 0.630 local terms energy: -111.153565 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -274.813278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.813278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.813278 (E_RNA) where: Base-Base interactions energy: -158.973 where: short stacking energy: -77.272 Base-Backbone interact. energy: -0.913 local terms energy: -114.927131 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.066 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -214.086391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.086391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.086391 (E_RNA) where: Base-Base interactions energy: -128.283 where: short stacking energy: -73.810 Base-Backbone interact. energy: 0.229 local terms energy: -86.031853 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -10.572 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -217.904005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.904005 (E_RNA) where: Base-Base interactions energy: -115.880 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.242 local terms energy: -101.782396 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -134.083589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.083589 (E_RNA) where: Base-Base interactions energy: -53.911 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.359 local terms energy: -79.813351 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: 8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -474.938162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.938162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.938162 (E_RNA) where: Base-Base interactions energy: -328.191 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.237 local terms energy: -146.510049 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -443.106653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.106653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.106653 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.718 local terms energy: -144.315416 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -453.713646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.713646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.713646 (E_RNA) where: Base-Base interactions energy: -299.846 where: short stacking energy: -140.835 Base-Backbone interact. energy: -0.047 local terms energy: -153.821151 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -429.539272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.539272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.539272 (E_RNA) where: Base-Base interactions energy: -291.203 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.310 local terms energy: -138.025359 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -434.280833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.280833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.280833 (E_RNA) where: Base-Base interactions energy: -298.990 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.082 local terms energy: -135.208989 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -382.077454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.077454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.077454 (E_RNA) where: Base-Base interactions energy: -275.770 where: short stacking energy: -96.429 Base-Backbone interact. energy: 0.566 local terms energy: -106.873697 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -18.855 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -236.202342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.202342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.202342 (E_RNA) where: Base-Base interactions energy: -138.163 where: short stacking energy: -72.525 Base-Backbone interact. energy: -0.198 local terms energy: -97.841337 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -16.050 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -227.723220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.723220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.723220 (E_RNA) where: Base-Base interactions energy: -129.206 where: short stacking energy: -65.397 Base-Backbone interact. energy: -0.437 local terms energy: -98.079967 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -217.477474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.477474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477474 (E_RNA) where: Base-Base interactions energy: -128.702 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.470 local terms energy: -88.305550 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -136.484572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.484572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.484572 (E_RNA) where: Base-Base interactions energy: -49.951 where: short stacking energy: -49.907 Base-Backbone interact. energy: 1.148 local terms energy: -87.681542 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -17.967 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -471.480175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.480175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.480175 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -130.664 Base-Backbone interact. energy: 1.068 local terms energy: -139.811302 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.413 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -460.739280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.739280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.739280 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.036 local terms energy: -150.639245 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -440.739066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.739066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.739066 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -127.250 Base-Backbone interact. energy: 1.078 local terms energy: -157.129237 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -435.017155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.017155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.017155 (E_RNA) where: Base-Base interactions energy: -299.745 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.548 local terms energy: -134.724554 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -433.423509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.423509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.423509 (E_RNA) where: Base-Base interactions energy: -299.657 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.118 local terms energy: -133.647761 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -399.273378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.273378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.273378 (E_RNA) where: Base-Base interactions energy: -282.476 where: short stacking energy: -106.459 Base-Backbone interact. energy: -1.157 local terms energy: -115.640358 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -244.843803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.843803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.843803 (E_RNA) where: Base-Base interactions energy: -139.786 where: short stacking energy: -66.805 Base-Backbone interact. energy: -0.065 local terms energy: -104.992471 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -11.093 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -236.510648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.510648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.510648 (E_RNA) where: Base-Base interactions energy: -135.595 where: short stacking energy: -73.531 Base-Backbone interact. energy: -0.515 local terms energy: -100.400635 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -183.913872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.913872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.913872 (E_RNA) where: Base-Base interactions energy: -96.472 where: short stacking energy: -47.149 Base-Backbone interact. energy: -0.453 local terms energy: -86.988374 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -136.448351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.448351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.448351 (E_RNA) where: Base-Base interactions energy: -45.588 where: short stacking energy: -45.588 Base-Backbone interact. energy: -0.176 local terms energy: -90.684262 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -477.514680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.514680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.514680 (E_RNA) where: Base-Base interactions energy: -336.261 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.617 local terms energy: -140.636908 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -450.877891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.877891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.877891 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.217 local terms energy: -147.285578 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -443.260181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.260181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.260181 (E_RNA) where: Base-Base interactions energy: -316.044 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.674 local terms energy: -126.541807 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -34.317 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -425.144503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.144503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.144503 (E_RNA) where: Base-Base interactions energy: -281.704 where: short stacking energy: -126.155 Base-Backbone interact. energy: -0.239 local terms energy: -143.201826 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -428.418530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.418530 (E_RNA) where: Base-Base interactions energy: -283.838 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.749 local terms energy: -143.831948 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -394.868303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.868303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.868303 (E_RNA) where: Base-Base interactions energy: -285.730 where: short stacking energy: -110.342 Base-Backbone interact. energy: -1.025 local terms energy: -108.113662 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -284.918368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.918368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.918368 (E_RNA) where: Base-Base interactions energy: -164.529 where: short stacking energy: -97.262 Base-Backbone interact. energy: -0.649 local terms energy: -119.740506 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -238.997289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.997289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.997289 (E_RNA) where: Base-Base interactions energy: -141.616 where: short stacking energy: -80.341 Base-Backbone interact. energy: -1.848 local terms energy: -95.533132 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -7.225 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -199.403218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.403218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.403218 (E_RNA) where: Base-Base interactions energy: -125.138 where: short stacking energy: -60.344 Base-Backbone interact. energy: -0.522 local terms energy: -73.743554 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -130.438351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.438351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.438351 (E_RNA) where: Base-Base interactions energy: -56.897 where: short stacking energy: -40.981 Base-Backbone interact. energy: -0.526 local terms energy: -73.014962 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -4.565 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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -486.060100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.060100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060100 (E_RNA) where: Base-Base interactions energy: -345.111 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.511 local terms energy: -140.437335 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -450.459380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.459380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.459380 (E_RNA) where: Base-Base interactions energy: -314.393 where: short stacking energy: -139.024 Base-Backbone interact. energy: 3.187 local terms energy: -139.252747 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -42.280 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -440.330253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.330253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.330253 (E_RNA) where: Base-Base interactions energy: -302.031 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.088 local terms energy: -138.210495 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -439.044653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.044653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.044653 (E_RNA) where: Base-Base interactions energy: -293.572 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.129 local terms energy: -145.343515 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -39.539 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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -411.233798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.233798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.233798 (E_RNA) where: Base-Base interactions energy: -285.602 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.481 local terms energy: -125.150638 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -13.574 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -407.770511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.770511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.770511 (E_RNA) where: Base-Base interactions energy: -289.372 where: short stacking energy: -113.024 Base-Backbone interact. energy: 0.336 local terms energy: -118.733873 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -26.769 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: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -255.608051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.608051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.608051 (E_RNA) where: Base-Base interactions energy: -152.586 where: short stacking energy: -77.003 Base-Backbone interact. energy: -2.515 local terms energy: -100.506404 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -11.395 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: 257 Temperature: 1.250000 Total energy: -194.038562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.038562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.038562 (E_RNA) where: Base-Base interactions energy: -115.373 where: short stacking energy: -64.773 Base-Backbone interact. energy: 1.096 local terms energy: -79.761585 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: 0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -224.203280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.203280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.203280 (E_RNA) where: Base-Base interactions energy: -134.781 where: short stacking energy: -58.494 Base-Backbone interact. energy: -1.222 local terms energy: -88.200042 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -130.642955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.642955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.642955 (E_RNA) where: Base-Base interactions energy: -52.672 where: short stacking energy: -40.767 Base-Backbone interact. energy: -0.419 local terms energy: -77.552538 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: 4.107 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -490.206095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.206095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.206095 (E_RNA) where: Base-Base interactions energy: -345.455 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.200 local terms energy: -144.551388 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -452.501836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.501836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.501836 (E_RNA) where: Base-Base interactions energy: -308.768 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.819 local terms energy: -142.915279 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -40.674 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -424.162787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.162787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.162787 (E_RNA) where: Base-Base interactions energy: -286.001 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.801 local terms energy: -137.360760 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -426.950468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.950468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.950468 (E_RNA) where: Base-Base interactions energy: -283.227 where: short stacking energy: -130.217 Base-Backbone interact. energy: -0.659 local terms energy: -143.064547 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -430.383657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.383657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.383657 (E_RNA) where: Base-Base interactions energy: -297.316 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.051 local terms energy: -133.016583 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -407.527147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.527147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.527147 (E_RNA) where: Base-Base interactions energy: -289.771 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.472 local terms energy: -117.284646 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -243.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.322344 (E_RNA) where: Base-Base interactions energy: -137.485 where: short stacking energy: -90.499 Base-Backbone interact. energy: -0.315 local terms energy: -105.522320 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -18.093 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -264.388417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.388417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.388417 (E_RNA) where: Base-Base interactions energy: -169.172 where: short stacking energy: -71.675 Base-Backbone interact. energy: -0.641 local terms energy: -94.575691 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -209.607275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.607275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.607275 (E_RNA) where: Base-Base interactions energy: -111.171 where: short stacking energy: -60.973 Base-Backbone interact. energy: -0.036 local terms energy: -98.399969 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -5.751 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -130.503651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.503651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.503651 (E_RNA) where: Base-Base interactions energy: -40.095 where: short stacking energy: -40.095 Base-Backbone interact. energy: 1.977 local terms energy: -92.386094 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -478.372530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.372530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.372530 (E_RNA) where: Base-Base interactions energy: -337.323 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.399 local terms energy: -140.649918 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -458.745331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.745331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.745331 (E_RNA) where: Base-Base interactions energy: -314.678 where: short stacking energy: -132.984 Base-Backbone interact. energy: -0.569 local terms energy: -143.498639 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -425.968997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.968997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.968997 (E_RNA) where: Base-Base interactions energy: -283.646 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.723 local terms energy: -141.599751 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -449.541645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.541645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.541645 (E_RNA) where: Base-Base interactions energy: -296.961 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.004 local terms energy: -152.576184 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.599 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: 259 Temperature: 1.100000 Total energy: -428.964684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.964684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.964684 (E_RNA) where: Base-Base interactions energy: -280.643 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.188 local terms energy: -148.134071 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -418.890321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.890321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.890321 (E_RNA) where: Base-Base interactions energy: -297.467 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.986 local terms energy: -120.437447 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -282.726852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.726852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.726852 (E_RNA) where: Base-Base interactions energy: -166.145 where: short stacking energy: -87.389 Base-Backbone interact. energy: -0.103 local terms energy: -116.478377 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -254.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.912546 (E_RNA) where: Base-Base interactions energy: -167.321 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.479 local terms energy: -87.113107 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -212.906988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.906988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.906988 (E_RNA) where: Base-Base interactions energy: -117.135 where: short stacking energy: -64.869 Base-Backbone interact. energy: 2.642 local terms energy: -98.413609 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -139.416303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.416303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.416303 (E_RNA) where: Base-Base interactions energy: -48.307 where: short stacking energy: -45.877 Base-Backbone interact. energy: -0.848 local terms energy: -90.261558 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -476.247316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.247316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.247316 (E_RNA) where: Base-Base interactions energy: -331.299 where: short stacking energy: -132.157 Base-Backbone interact. energy: 1.103 local terms energy: -146.051792 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -447.668898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.668898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.668898 (E_RNA) where: Base-Base interactions energy: -297.614 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.278 local terms energy: -149.776468 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -449.661001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.661001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.661001 (E_RNA) where: Base-Base interactions energy: -305.817 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.008 local terms energy: -143.836175 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -45.013 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -429.475024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.475024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.475024 (E_RNA) where: Base-Base interactions energy: -290.432 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.121 local terms energy: -138.922134 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -37.590 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -418.929622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.929622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.929622 (E_RNA) where: Base-Base interactions energy: -275.680 where: short stacking energy: -118.150 Base-Backbone interact. energy: -0.763 local terms energy: -142.486581 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -37.549 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -419.650173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.650173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.650173 (E_RNA) where: Base-Base interactions energy: -303.629 where: short stacking energy: -117.185 Base-Backbone interact. energy: 0.347 local terms energy: -116.368052 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -304.553715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.553715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.553715 (E_RNA) where: Base-Base interactions energy: -192.358 where: short stacking energy: -95.903 Base-Backbone interact. energy: -0.141 local terms energy: -112.054680 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -279.439492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.439492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.439492 (E_RNA) where: Base-Base interactions energy: -174.998 where: short stacking energy: -80.345 Base-Backbone interact. energy: -0.427 local terms energy: -104.013898 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -222.110553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.110553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.110553 (E_RNA) where: Base-Base interactions energy: -130.121 where: short stacking energy: -61.718 Base-Backbone interact. energy: -0.421 local terms energy: -91.568113 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -9.506 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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -176.702813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.702813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.702813 (E_RNA) where: Base-Base interactions energy: -83.136 where: short stacking energy: -61.732 Base-Backbone interact. energy: 2.849 local terms energy: -96.415821 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -478.734296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.734296 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.417 local terms energy: -143.830217 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -463.869042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.869042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.869042 (E_RNA) where: Base-Base interactions energy: -312.877 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.020 local terms energy: -150.972159 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -449.910779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.910779 (E_RNA) where: Base-Base interactions energy: -310.216 where: short stacking energy: -136.606 Base-Backbone interact. energy: -2.145 local terms energy: -137.548892 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -420.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.812609 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.095 local terms energy: -145.293664 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -410.373305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.373305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.373305 (E_RNA) where: Base-Base interactions energy: -270.742 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.648 local terms energy: -138.983101 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -414.797820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.797820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.797820 (E_RNA) where: Base-Base interactions energy: -300.752 where: short stacking energy: -113.449 Base-Backbone interact. energy: -0.794 local terms energy: -113.251557 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -24.666 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -317.325295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.325295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.325295 (E_RNA) where: Base-Base interactions energy: -202.756 where: short stacking energy: -102.251 Base-Backbone interact. energy: 0.778 local terms energy: -115.347618 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -23.318 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -246.216653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.216653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.216653 (E_RNA) where: Base-Base interactions energy: -137.888 where: short stacking energy: -67.451 Base-Backbone interact. energy: -1.348 local terms energy: -106.980960 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -242.872552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.872552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.872552 (E_RNA) where: Base-Base interactions energy: -153.486 where: short stacking energy: -69.961 Base-Backbone interact. energy: -1.350 local terms energy: -88.036390 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -133.011400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.011400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.011400 (E_RNA) where: Base-Base interactions energy: -61.218 where: short stacking energy: -45.167 Base-Backbone interact. energy: -0.503 local terms energy: -71.290548 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: 2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -477.275699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.275699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.275699 (E_RNA) where: Base-Base interactions energy: -340.411 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.282 local terms energy: -136.582014 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.063 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -436.577888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.577888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.577888 (E_RNA) where: Base-Base interactions energy: -283.968 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.031 local terms energy: -152.578749 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -439.217034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.217034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.217034 (E_RNA) where: Base-Base interactions energy: -302.812 where: short stacking energy: -141.618 Base-Backbone interact. energy: 3.436 local terms energy: -139.841665 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -39.058 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -444.653758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.653758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.653758 (E_RNA) where: Base-Base interactions energy: -304.478 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.157 local terms energy: -140.018638 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -440.106012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.106012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.106012 (E_RNA) where: Base-Base interactions energy: -309.879 where: short stacking energy: -109.311 Base-Backbone interact. energy: 0.001 local terms energy: -130.227576 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -407.444541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.444541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.444541 (E_RNA) where: Base-Base interactions energy: -267.644 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.133 local terms energy: -139.666992 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -34.780 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: 262 Temperature: 1.200000 Total energy: -308.140002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.140002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.140002 (E_RNA) where: Base-Base interactions energy: -191.144 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.294 local terms energy: -116.702283 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -245.197646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.197646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.197646 (E_RNA) where: Base-Base interactions energy: -138.311 where: short stacking energy: -83.054 Base-Backbone interact. energy: 0.791 local terms energy: -107.677648 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -234.777704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.777704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.777704 (E_RNA) where: Base-Base interactions energy: -152.368 where: short stacking energy: -82.365 Base-Backbone interact. energy: -1.072 local terms energy: -81.338261 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -131.541126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.541126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.541126 (E_RNA) where: Base-Base interactions energy: -55.106 where: short stacking energy: -40.784 Base-Backbone interact. energy: -0.348 local terms energy: -76.086503 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: 3.425 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -481.444725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.444725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.444725 (E_RNA) where: Base-Base interactions energy: -341.138 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.467 local terms energy: -139.840512 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -40.145 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -455.334554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.334554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.334554 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.075 local terms energy: -147.803307 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -425.641041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.641041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.641041 (E_RNA) where: Base-Base interactions energy: -283.343 where: short stacking energy: -129.512 Base-Backbone interact. energy: 0.169 local terms energy: -142.466706 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -432.378075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.378075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.378075 (E_RNA) where: Base-Base interactions energy: -310.655 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.739 local terms energy: -120.984122 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -35.415 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -423.123529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.123529 (E_RNA) where: Base-Base interactions energy: -294.608 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.160 local terms energy: -128.355506 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -415.606298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.606298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.606298 (E_RNA) where: Base-Base interactions energy: -281.225 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.211 local terms energy: -134.169745 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -317.902111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.902111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.902111 (E_RNA) where: Base-Base interactions energy: -214.215 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.170 local terms energy: -103.516594 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -24.445 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -237.245721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.245721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.245721 (E_RNA) where: Base-Base interactions energy: -146.585 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.569 local terms energy: -90.091404 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -238.075804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.075804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.075804 (E_RNA) where: Base-Base interactions energy: -123.959 where: short stacking energy: -66.270 Base-Backbone interact. energy: -0.121 local terms energy: -113.996145 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -15.919 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -127.802447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.802447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.802447 (E_RNA) where: Base-Base interactions energy: -49.067 where: short stacking energy: -24.088 Base-Backbone interact. energy: 0.848 local terms energy: -79.583497 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: 5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -479.231853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.231853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.231853 (E_RNA) where: Base-Base interactions energy: -337.606 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.480 local terms energy: -141.145089 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -452.466950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.466950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.466950 (E_RNA) where: Base-Base interactions energy: -294.402 where: short stacking energy: -138.638 Base-Backbone interact. energy: -0.220 local terms energy: -157.845444 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -435.422861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.422861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.422861 (E_RNA) where: Base-Base interactions energy: -286.612 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.093 local terms energy: -148.717990 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -417.076352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.076352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.076352 (E_RNA) where: Base-Base interactions energy: -297.618 where: short stacking energy: -109.776 Base-Backbone interact. energy: -1.228 local terms energy: -118.230977 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -409.459884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.459884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.459884 (E_RNA) where: Base-Base interactions energy: -275.148 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.588 local terms energy: -133.723847 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -411.701430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.701430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.701430 (E_RNA) where: Base-Base interactions energy: -294.001 where: short stacking energy: -121.755 Base-Backbone interact. energy: 0.926 local terms energy: -118.626902 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -332.875512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.875512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.875512 (E_RNA) where: Base-Base interactions energy: -215.017 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.262 local terms energy: -117.596008 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -22.256 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -231.704922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.704922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.704922 (E_RNA) where: Base-Base interactions energy: -131.571 where: short stacking energy: -75.853 Base-Backbone interact. energy: 0.086 local terms energy: -100.219450 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -229.321310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.321310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.321310 (E_RNA) where: Base-Base interactions energy: -138.528 where: short stacking energy: -77.860 Base-Backbone interact. energy: -0.144 local terms energy: -90.649585 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -142.657062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.657062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.657062 (E_RNA) where: Base-Base interactions energy: -50.360 where: short stacking energy: -43.444 Base-Backbone interact. energy: -0.278 local terms energy: -92.018903 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -7.697 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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -482.613816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.613816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.613816 (E_RNA) where: Base-Base interactions energy: -339.438 where: short stacking energy: -134.685 Base-Backbone interact. energy: -0.951 local terms energy: -142.224387 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -452.867014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.867014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867014 (E_RNA) where: Base-Base interactions energy: -306.664 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.056 local terms energy: -146.146987 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -442.316944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.316944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.316944 (E_RNA) where: Base-Base interactions energy: -295.681 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.054 local terms energy: -146.581937 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -442.319413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.319413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.319413 (E_RNA) where: Base-Base interactions energy: -292.206 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.196 local terms energy: -149.917056 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -40.404 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -394.038986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.038986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.038986 (E_RNA) where: Base-Base interactions energy: -286.008 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.945 local terms energy: -107.085502 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -25.442 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -413.493574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.493574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.493574 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.392 local terms energy: -135.407957 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -33.576 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -318.781473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.781473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.781473 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.186 local terms energy: -123.772525 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -25.605 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -238.381106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.381106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.381106 (E_RNA) where: Base-Base interactions energy: -137.956 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.408 local terms energy: -100.017081 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -16.725 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -199.300240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.300240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.300240 (E_RNA) where: Base-Base interactions energy: -120.249 where: short stacking energy: -59.817 Base-Backbone interact. energy: 1.524 local terms energy: -80.575417 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -162.351572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.351572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.351572 (E_RNA) where: Base-Base interactions energy: -78.682 where: short stacking energy: -44.958 Base-Backbone interact. energy: -0.767 local terms energy: -82.902666 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: 3.575 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -465.015487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.015487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.015487 (E_RNA) where: Base-Base interactions energy: -309.387 where: short stacking energy: -149.588 Base-Backbone interact. energy: -1.453 local terms energy: -154.174732 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.871 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -479.685292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.685292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685292 (E_RNA) where: Base-Base interactions energy: -342.703 where: short stacking energy: -140.135 Base-Backbone interact. energy: -1.145 local terms energy: -135.836935 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -451.505636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.505636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.505636 (E_RNA) where: Base-Base interactions energy: -298.961 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.055 local terms energy: -152.489430 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -440.503635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.503635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.503635 (E_RNA) where: Base-Base interactions energy: -297.281 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.587 local terms energy: -142.635831 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -368.289680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.289680 (E_RNA) where: Base-Base interactions energy: -254.481 where: short stacking energy: -99.550 Base-Backbone interact. energy: 0.831 local terms energy: -114.639975 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -414.390630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.390630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.390630 (E_RNA) where: Base-Base interactions energy: -290.295 where: short stacking energy: -120.862 Base-Backbone interact. energy: 0.123 local terms energy: -124.218074 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -295.070960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.070960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.070960 (E_RNA) where: Base-Base interactions energy: -186.170 where: short stacking energy: -77.288 Base-Backbone interact. energy: 1.029 local terms energy: -109.929801 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -251.259712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.259712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.259712 (E_RNA) where: Base-Base interactions energy: -151.568 where: short stacking energy: -84.269 Base-Backbone interact. energy: -1.371 local terms energy: -98.321179 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -15.814 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -168.914520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.914520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.914520 (E_RNA) where: Base-Base interactions energy: -85.290 where: short stacking energy: -44.019 Base-Backbone interact. energy: 0.203 local terms energy: -83.827352 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: 5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -215.674656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.674656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674656 (E_RNA) where: Base-Base interactions energy: -118.975 where: short stacking energy: -61.377 Base-Backbone interact. energy: 0.501 local terms energy: -97.200799 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -457.540374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.540374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.540374 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -140.267 Base-Backbone interact. energy: -0.430 local terms energy: -148.899639 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -476.882363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.882363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.882363 (E_RNA) where: Base-Base interactions energy: -338.776 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.725 local terms energy: -137.381451 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -449.741067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.741067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.741067 (E_RNA) where: Base-Base interactions energy: -299.822 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.434 local terms energy: -149.485313 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -438.146220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.146220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.146220 (E_RNA) where: Base-Base interactions energy: -295.203 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.136 local terms energy: -142.807254 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -373.519160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.519160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519160 (E_RNA) where: Base-Base interactions energy: -259.865 where: short stacking energy: -98.485 Base-Backbone interact. energy: -1.206 local terms energy: -112.448132 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -385.651616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.651616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.651616 (E_RNA) where: Base-Base interactions energy: -246.853 where: short stacking energy: -98.130 Base-Backbone interact. energy: -1.551 local terms energy: -137.246955 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -311.406110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.406110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.406110 (E_RNA) where: Base-Base interactions energy: -188.680 where: short stacking energy: -88.158 Base-Backbone interact. energy: -1.422 local terms energy: -121.304620 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -224.575945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.575945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.575945 (E_RNA) where: Base-Base interactions energy: -129.646 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.244 local terms energy: -94.685982 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -152.598994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.598994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.598994 (E_RNA) where: Base-Base interactions energy: -81.592 where: short stacking energy: -61.240 Base-Backbone interact. energy: 0.037 local terms energy: -71.043712 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -201.555303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.555303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.555303 (E_RNA) where: Base-Base interactions energy: -98.789 where: short stacking energy: -54.125 Base-Backbone interact. energy: -0.435 local terms energy: -102.331188 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -459.815204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.815204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815204 (E_RNA) where: Base-Base interactions energy: -306.319 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.144 local terms energy: -153.352648 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.327 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -461.213478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.213478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.213478 (E_RNA) where: Base-Base interactions energy: -322.568 where: short stacking energy: -129.269 Base-Backbone interact. energy: 0.353 local terms energy: -138.999205 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -461.992802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.992802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.992802 (E_RNA) where: Base-Base interactions energy: -314.043 where: short stacking energy: -148.099 Base-Backbone interact. energy: -1.013 local terms energy: -146.936986 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -429.673233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.673233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.673233 (E_RNA) where: Base-Base interactions energy: -299.047 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.013 local terms energy: -130.613061 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -375.702379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.702379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.702379 (E_RNA) where: Base-Base interactions energy: -243.949 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.777 local terms energy: -130.975901 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -29.522 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -392.001451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.001451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.001451 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.748 local terms energy: -119.192957 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -310.669319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.669319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.669319 (E_RNA) where: Base-Base interactions energy: -195.660 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.100 local terms energy: -114.909331 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -230.563398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.563398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.563398 (E_RNA) where: Base-Base interactions energy: -136.620 where: short stacking energy: -71.409 Base-Backbone interact. energy: -0.893 local terms energy: -93.050882 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -211.938728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.938728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.938728 (E_RNA) where: Base-Base interactions energy: -117.082 where: short stacking energy: -55.833 Base-Backbone interact. energy: -0.865 local terms energy: -93.992136 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -125.550307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.550307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.550307 (E_RNA) where: Base-Base interactions energy: -51.148 where: short stacking energy: -47.439 Base-Backbone interact. energy: 0.068 local terms energy: -74.470436 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: 3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -467.515646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.515646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.515646 (E_RNA) where: Base-Base interactions energy: -311.298 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.049 local terms energy: -156.168800 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -453.510841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.510841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.510841 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.640 local terms energy: -140.914113 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -40.651 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: 269 Temperature: 1.000000 Total energy: -461.607439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.607439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.607439 (E_RNA) where: Base-Base interactions energy: -334.541 where: short stacking energy: -132.386 Base-Backbone interact. energy: 1.395 local terms energy: -128.461427 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -37.880 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: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -426.244396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.244396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.244396 (E_RNA) where: Base-Base interactions energy: -293.819 where: short stacking energy: -126.942 Base-Backbone interact. energy: -0.361 local terms energy: -132.065080 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -394.006219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.006219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.006219 (E_RNA) where: Base-Base interactions energy: -256.584 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.065 local terms energy: -137.356642 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -361.714815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.714815 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -99.356 Base-Backbone interact. energy: -1.449 local terms energy: -115.459685 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -293.621342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.621342 (E_RNA) where: Base-Base interactions energy: -185.832 where: short stacking energy: -95.146 Base-Backbone interact. energy: 0.939 local terms energy: -108.728087 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -18.571 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -230.466124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.466124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.466124 (E_RNA) where: Base-Base interactions energy: -137.856 where: short stacking energy: -70.033 Base-Backbone interact. energy: -0.609 local terms energy: -92.001462 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -241.678074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.678074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.678074 (E_RNA) where: Base-Base interactions energy: -140.462 where: short stacking energy: -77.150 Base-Backbone interact. energy: 0.140 local terms energy: -101.355454 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -18.315 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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -129.149777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.149777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.149777 (E_RNA) where: Base-Base interactions energy: -49.516 where: short stacking energy: -35.242 Base-Backbone interact. energy: 0.015 local terms energy: -79.647947 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -462.283807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.283807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.283807 (E_RNA) where: Base-Base interactions energy: -304.358 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.065 local terms energy: -157.861048 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -458.605944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.605944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.605944 (E_RNA) where: Base-Base interactions energy: -313.080 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.051 local terms energy: -145.475501 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -465.491530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.491530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491530 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.848 local terms energy: -135.299354 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -33.783 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -434.683315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.683315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.683315 (E_RNA) where: Base-Base interactions energy: -290.028 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.091 local terms energy: -144.563893 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -396.982711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.982711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.982711 (E_RNA) where: Base-Base interactions energy: -268.352 where: short stacking energy: -112.555 Base-Backbone interact. energy: 1.472 local terms energy: -130.102021 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -339.177291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.177291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.177291 (E_RNA) where: Base-Base interactions energy: -229.845 where: short stacking energy: -98.991 Base-Backbone interact. energy: -0.739 local terms energy: -108.593064 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -314.237312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.237312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.237312 (E_RNA) where: Base-Base interactions energy: -194.147 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.788 local terms energy: -119.302355 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -24.357 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -224.260623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.260623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.260623 (E_RNA) where: Base-Base interactions energy: -118.674 where: short stacking energy: -73.168 Base-Backbone interact. energy: -1.866 local terms energy: -103.719752 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -219.842935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.842935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.842935 (E_RNA) where: Base-Base interactions energy: -135.052 where: short stacking energy: -73.054 Base-Backbone interact. energy: 4.488 local terms energy: -89.278636 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -134.216209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.216209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.216209 (E_RNA) where: Base-Base interactions energy: -51.097 where: short stacking energy: -48.331 Base-Backbone interact. energy: -0.496 local terms energy: -82.623729 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -459.591601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.591601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.591601 (E_RNA) where: Base-Base interactions energy: -310.782 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.150 local terms energy: -148.659506 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -469.051745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.051745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.051745 (E_RNA) where: Base-Base interactions energy: -322.454 where: short stacking energy: -136.408 Base-Backbone interact. energy: 0.333 local terms energy: -146.930849 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -428.673600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.673600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.673600 (E_RNA) where: Base-Base interactions energy: -288.315 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.467 local terms energy: -139.891259 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -32.642 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: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -448.115350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.115350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.115350 (E_RNA) where: Base-Base interactions energy: -300.876 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.031 local terms energy: -147.208330 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -408.622376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.622376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.622376 (E_RNA) where: Base-Base interactions energy: -287.388 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.005 local terms energy: -121.229752 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -353.206234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.206234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.206234 (E_RNA) where: Base-Base interactions energy: -245.464 where: short stacking energy: -114.671 Base-Backbone interact. energy: -0.641 local terms energy: -107.100730 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -20.325 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -318.398032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.398032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.398032 (E_RNA) where: Base-Base interactions energy: -196.938 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.071 local terms energy: -121.388337 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -223.905766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.905766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905766 (E_RNA) where: Base-Base interactions energy: -124.419 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.215 local terms energy: -99.271676 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -223.869179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.869179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.869179 (E_RNA) where: Base-Base interactions energy: -132.855 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.119 local terms energy: -90.895720 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -135.790320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.790320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.790320 (E_RNA) where: Base-Base interactions energy: -56.154 where: short stacking energy: -38.755 Base-Backbone interact. energy: -0.919 local terms energy: -78.717012 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -1.318 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -465.906651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.906651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.906651 (E_RNA) where: Base-Base interactions energy: -313.073 where: short stacking energy: -149.701 Base-Backbone interact. energy: 0.834 local terms energy: -153.667498 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -43.835 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -466.090100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.090100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.090100 (E_RNA) where: Base-Base interactions energy: -332.772 where: short stacking energy: -134.897 Base-Backbone interact. energy: 0.412 local terms energy: -133.729793 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -37.374 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -437.449439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.449439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.449439 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.037 local terms energy: -147.492367 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -413.733258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.733258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.733258 (E_RNA) where: Base-Base interactions energy: -285.208 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.076 local terms energy: -128.449999 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.627 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -362.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.422333 (E_RNA) where: Base-Base interactions energy: -240.541 where: short stacking energy: -95.749 Base-Backbone interact. energy: 1.117 local terms energy: -122.998207 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -22.932 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -392.123545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.123545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.123545 (E_RNA) where: Base-Base interactions energy: -251.968 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.257 local terms energy: -139.898213 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -311.140560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.140560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.140560 (E_RNA) where: Base-Base interactions energy: -202.787 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.018 local terms energy: -108.335576 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -240.523148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.523148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.523148 (E_RNA) where: Base-Base interactions energy: -150.245 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.802 local terms energy: -89.476446 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -15.284 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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -226.810442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.810442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.810442 (E_RNA) where: Base-Base interactions energy: -128.133 where: short stacking energy: -66.009 Base-Backbone interact. energy: -0.622 local terms energy: -98.055597 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -18.028 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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -146.787010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.787010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.787010 (E_RNA) where: Base-Base interactions energy: -59.695 where: short stacking energy: -43.282 Base-Backbone interact. energy: -0.852 local terms energy: -86.239422 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: 3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -463.506034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.506034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.506034 (E_RNA) where: Base-Base interactions energy: -322.326 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.198 local terms energy: -140.981727 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -43.188 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -463.544241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.544241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.544241 (E_RNA) where: Base-Base interactions energy: -324.415 where: short stacking energy: -130.282 Base-Backbone interact. energy: 0.464 local terms energy: -139.593031 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -432.764108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.764108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.764108 (E_RNA) where: Base-Base interactions energy: -292.963 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.206 local terms energy: -139.595263 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -423.867091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.867091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.867091 (E_RNA) where: Base-Base interactions energy: -287.330 where: short stacking energy: -125.297 Base-Backbone interact. energy: -0.012 local terms energy: -136.525098 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -39.829 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -365.381241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.381241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.381241 (E_RNA) where: Base-Base interactions energy: -234.073 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.533 local terms energy: -130.775759 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -369.079987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.079987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.079987 (E_RNA) where: Base-Base interactions energy: -250.361 where: short stacking energy: -106.856 Base-Backbone interact. energy: 3.992 local terms energy: -122.711867 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -24.035 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -323.638626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.638626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.638626 (E_RNA) where: Base-Base interactions energy: -205.532 where: short stacking energy: -100.963 Base-Backbone interact. energy: -0.195 local terms energy: -117.911538 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -24.398 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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -222.033366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.033366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.033366 (E_RNA) where: Base-Base interactions energy: -126.780 where: short stacking energy: -73.352 Base-Backbone interact. energy: 1.707 local terms energy: -96.960808 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -228.554500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.554500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.554500 (E_RNA) where: Base-Base interactions energy: -135.418 where: short stacking energy: -82.222 Base-Backbone interact. energy: -0.951 local terms energy: -92.185780 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -9.609 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -133.558033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.558033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.558033 (E_RNA) where: Base-Base interactions energy: -52.685 where: short stacking energy: -40.296 Base-Backbone interact. energy: 0.109 local terms energy: -80.982612 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: 2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -479.657992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.657992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.657992 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.496 local terms energy: -138.638178 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -451.326630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.326630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.326630 (E_RNA) where: Base-Base interactions energy: -304.277 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.129 local terms energy: -146.920413 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -431.406163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.406163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.406163 (E_RNA) where: Base-Base interactions energy: -289.085 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.360 local terms energy: -141.961161 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -425.401501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.401501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.401501 (E_RNA) where: Base-Base interactions energy: -289.613 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.251 local terms energy: -135.536785 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -404.886899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.886899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.886899 (E_RNA) where: Base-Base interactions energy: -276.799 where: short stacking energy: -123.785 Base-Backbone interact. energy: 0.391 local terms energy: -128.479149 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -361.785576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.785576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.785576 (E_RNA) where: Base-Base interactions energy: -249.156 where: short stacking energy: -99.499 Base-Backbone interact. energy: -0.659 local terms energy: -111.970498 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -21.527 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -213.750746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.750746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.750746 (E_RNA) where: Base-Base interactions energy: -117.990 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.123 local terms energy: -95.637689 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -12.338 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -293.570900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570900 (E_RNA) where: Base-Base interactions energy: -194.420 where: short stacking energy: -98.013 Base-Backbone interact. energy: -0.253 local terms energy: -98.897411 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -134.755788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.755788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.755788 (E_RNA) where: Base-Base interactions energy: -49.200 where: short stacking energy: -45.206 Base-Backbone interact. energy: 1.478 local terms energy: -87.033254 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -231.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.001535 (E_RNA) where: Base-Base interactions energy: -140.627 where: short stacking energy: -77.731 Base-Backbone interact. energy: 0.152 local terms energy: -90.526346 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -15.977 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -473.089849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.089849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.089849 (E_RNA) where: Base-Base interactions energy: -333.831 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.229 local terms energy: -139.029592 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -449.623358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.623358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.623358 (E_RNA) where: Base-Base interactions energy: -304.519 where: short stacking energy: -134.283 Base-Backbone interact. energy: -0.114 local terms energy: -144.989857 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -18.351 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -456.387936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.387936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.387936 (E_RNA) where: Base-Base interactions energy: -305.568 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.084 local terms energy: -150.735716 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -427.639187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.639187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.639187 (E_RNA) where: Base-Base interactions energy: -289.698 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.027 local terms energy: -137.914352 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -426.657585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.657585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.657585 (E_RNA) where: Base-Base interactions energy: -286.745 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.404 local terms energy: -139.508347 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -370.831143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.831143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.831143 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.616 local terms energy: -112.410245 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -259.538345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.538345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.538345 (E_RNA) where: Base-Base interactions energy: -151.909 where: short stacking energy: -76.919 Base-Backbone interact. energy: -0.980 local terms energy: -106.649858 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -291.180484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.180484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.180484 (E_RNA) where: Base-Base interactions energy: -200.929 where: short stacking energy: -97.395 Base-Backbone interact. energy: 2.359 local terms energy: -92.611257 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -18.722 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -132.983877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.983877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.983877 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -33.409 Base-Backbone interact. energy: -0.267 local terms energy: -95.258053 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -214.328571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.328571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.328571 (E_RNA) where: Base-Base interactions energy: -127.590 where: short stacking energy: -68.449 Base-Backbone interact. energy: -0.171 local terms energy: -86.567275 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -8.367 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: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -466.843977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.843977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.843977 (E_RNA) where: Base-Base interactions energy: -314.199 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.062 local terms energy: -152.582692 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -473.434178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.434178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434178 (E_RNA) where: Base-Base interactions energy: -336.459 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.226 local terms energy: -136.748894 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -440.986909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.986909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.986909 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.353 local terms energy: -141.134445 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -39.883 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: 276 Temperature: 1.050000 Total energy: -427.636003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.636003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.636003 (E_RNA) where: Base-Base interactions energy: -286.232 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.067 local terms energy: -141.337053 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -428.165935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.165935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.165935 (E_RNA) where: Base-Base interactions energy: -295.955 where: short stacking energy: -121.437 Base-Backbone interact. energy: 0.541 local terms energy: -132.752096 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -32.118 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -369.991816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.991816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.991816 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.700 local terms energy: -114.572054 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -302.355581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.355581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.355581 (E_RNA) where: Base-Base interactions energy: -204.955 where: short stacking energy: -89.914 Base-Backbone interact. energy: 0.589 local terms energy: -97.989324 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -20.240 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: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -239.066913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.066913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.066913 (E_RNA) where: Base-Base interactions energy: -138.757 where: short stacking energy: -82.454 Base-Backbone interact. energy: -0.395 local terms energy: -99.915269 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -239.917895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.917895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.917895 (E_RNA) where: Base-Base interactions energy: -151.975 where: short stacking energy: -72.965 Base-Backbone interact. energy: 0.052 local terms energy: -87.994609 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -144.301538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.301538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.301538 (E_RNA) where: Base-Base interactions energy: -62.266 where: short stacking energy: -38.423 Base-Backbone interact. energy: -0.314 local terms energy: -81.721748 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -466.069681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.069681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.069681 (E_RNA) where: Base-Base interactions energy: -320.833 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.005 local terms energy: -145.231822 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -466.140767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.140767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.140767 (E_RNA) where: Base-Base interactions energy: -323.704 where: short stacking energy: -133.109 Base-Backbone interact. energy: 1.575 local terms energy: -144.012396 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -36.864 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -430.029440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.029440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.029440 (E_RNA) where: Base-Base interactions energy: -292.680 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.214 local terms energy: -137.135684 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -436.235751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.235751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.235751 (E_RNA) where: Base-Base interactions energy: -289.850 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.317 local terms energy: -146.068947 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -41.833 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -423.688302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.688302 (E_RNA) where: Base-Base interactions energy: -290.528 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.170 local terms energy: -132.990351 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -368.045501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.045501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.045501 (E_RNA) where: Base-Base interactions energy: -268.439 where: short stacking energy: -99.762 Base-Backbone interact. energy: -0.362 local terms energy: -99.245152 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -19.439 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -291.027935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.027935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.027935 (E_RNA) where: Base-Base interactions energy: -180.353 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.661 local terms energy: -110.013678 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -273.037953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.037953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.037953 (E_RNA) where: Base-Base interactions energy: -167.401 where: short stacking energy: -74.933 Base-Backbone interact. energy: -1.228 local terms energy: -104.409649 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -16.430 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -226.214066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.214066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.214066 (E_RNA) where: Base-Base interactions energy: -133.122 where: short stacking energy: -67.093 Base-Backbone interact. energy: -1.038 local terms energy: -92.053799 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -13.385 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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -132.868583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.868583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.868583 (E_RNA) where: Base-Base interactions energy: -38.464 where: short stacking energy: -32.534 Base-Backbone interact. energy: 2.827 local terms energy: -97.231501 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -20.513 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -475.720556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.720556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.720556 (E_RNA) where: Base-Base interactions energy: -330.800 where: short stacking energy: -129.001 Base-Backbone interact. energy: 0.630 local terms energy: -145.550667 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -457.774802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774802 (E_RNA) where: Base-Base interactions energy: -312.533 where: short stacking energy: -154.318 Base-Backbone interact. energy: 1.402 local terms energy: -146.644049 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -446.613104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.613104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.613104 (E_RNA) where: Base-Base interactions energy: -302.796 where: short stacking energy: -146.160 Base-Backbone interact. energy: -0.011 local terms energy: -143.806094 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -43.392 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -416.329029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.329029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.329029 (E_RNA) where: Base-Base interactions energy: -283.163 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.211 local terms energy: -132.955146 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -36.525 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -417.226911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.226911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.226911 (E_RNA) where: Base-Base interactions energy: -276.648 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.203 local terms energy: -140.375260 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -37.622 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -370.595217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.595217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.595217 (E_RNA) where: Base-Base interactions energy: -255.101 where: short stacking energy: -89.824 Base-Backbone interact. energy: 0.485 local terms energy: -115.979089 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -275.430739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.430739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.430739 (E_RNA) where: Base-Base interactions energy: -173.574 where: short stacking energy: -79.587 Base-Backbone interact. energy: -0.289 local terms energy: -101.568100 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -263.423142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.423142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.423142 (E_RNA) where: Base-Base interactions energy: -153.002 where: short stacking energy: -72.061 Base-Backbone interact. energy: -0.221 local terms energy: -110.200391 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -15.733 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -212.824502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.824502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.824502 (E_RNA) where: Base-Base interactions energy: -130.805 where: short stacking energy: -69.121 Base-Backbone interact. energy: -0.605 local terms energy: -81.415410 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -134.110071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110071 (E_RNA) where: Base-Base interactions energy: -47.185 where: short stacking energy: -36.460 Base-Backbone interact. energy: -0.603 local terms energy: -86.321630 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -467.395525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.395525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395525 (E_RNA) where: Base-Base interactions energy: -330.851 where: short stacking energy: -128.761 Base-Backbone interact. energy: 1.705 local terms energy: -138.248650 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -456.408206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.408206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.408206 (E_RNA) where: Base-Base interactions energy: -300.230 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.037 local terms energy: -156.141011 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -455.314614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.314614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.314614 (E_RNA) where: Base-Base interactions energy: -304.944 where: short stacking energy: -137.472 Base-Backbone interact. energy: -0.298 local terms energy: -150.072303 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -411.645206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.645206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.645206 (E_RNA) where: Base-Base interactions energy: -280.215 where: short stacking energy: -121.530 Base-Backbone interact. energy: -0.246 local terms energy: -131.183684 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -31.852 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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -418.726500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.726500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726500 (E_RNA) where: Base-Base interactions energy: -291.210 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.011 local terms energy: -127.505737 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -347.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.889284 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -93.518 Base-Backbone interact. energy: -0.229 local terms energy: -119.780365 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -351.246999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.246999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.246999 (E_RNA) where: Base-Base interactions energy: -235.012 where: short stacking energy: -90.722 Base-Backbone interact. energy: 0.030 local terms energy: -116.265030 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -19.878 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: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -216.752188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.752188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.752188 (E_RNA) where: Base-Base interactions energy: -106.546 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.591 local terms energy: -109.615086 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -271.823398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.823398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.823398 (E_RNA) where: Base-Base interactions energy: -165.779 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.136 local terms energy: -105.908356 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -142.824523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.824523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.824523 (E_RNA) where: Base-Base interactions energy: -72.523 where: short stacking energy: -45.004 Base-Backbone interact. energy: -0.589 local terms energy: -69.712849 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: 2.521 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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -471.639716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.639716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.639716 (E_RNA) where: Base-Base interactions energy: -318.592 where: short stacking energy: -160.669 Base-Backbone interact. energy: 0.252 local terms energy: -153.300082 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -478.729634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.729634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.729634 (E_RNA) where: Base-Base interactions energy: -333.112 where: short stacking energy: -129.949 Base-Backbone interact. energy: -0.557 local terms energy: -145.060869 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -445.795794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.795794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.795794 (E_RNA) where: Base-Base interactions energy: -291.436 where: short stacking energy: -139.173 Base-Backbone interact. energy: -0.011 local terms energy: -154.348558 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -43.051 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -421.274527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.274527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.274527 (E_RNA) where: Base-Base interactions energy: -286.093 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.420 local terms energy: -134.762409 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -35.794 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -413.034329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.034329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.034329 (E_RNA) where: Base-Base interactions energy: -280.951 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.043 local terms energy: -132.040303 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -325.846853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.846853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.846853 (E_RNA) where: Base-Base interactions energy: -218.474 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.358 local terms energy: -107.015122 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -368.102670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.102670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.102670 (E_RNA) where: Base-Base interactions energy: -276.858 where: short stacking energy: -99.174 Base-Backbone interact. energy: -1.201 local terms energy: -90.043377 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -215.804909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.804909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.804909 (E_RNA) where: Base-Base interactions energy: -118.022 where: short stacking energy: -64.934 Base-Backbone interact. energy: -0.271 local terms energy: -97.511835 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -277.047592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.047592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.047592 (E_RNA) where: Base-Base interactions energy: -172.971 where: short stacking energy: -79.150 Base-Backbone interact. energy: -0.614 local terms energy: -103.462690 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -18.316 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: 280 Temperature: 1.350000 Total energy: -142.372502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.372502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.372502 (E_RNA) where: Base-Base interactions energy: -62.579 where: short stacking energy: -41.620 Base-Backbone interact. energy: 2.309 local terms energy: -82.102140 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -13.531 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -469.216573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.216573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.216573 (E_RNA) where: Base-Base interactions energy: -312.058 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.045 local terms energy: -157.113975 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -45.150 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -473.529836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.529836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.529836 (E_RNA) where: Base-Base interactions energy: -331.920 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.645 local terms energy: -140.965016 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -442.383885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.383885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.383885 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.011 local terms energy: -138.796902 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -428.779907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.779907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.779907 (E_RNA) where: Base-Base interactions energy: -294.165 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.686 local terms energy: -133.929301 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -14.644 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -406.379316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.379316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.379316 (E_RNA) where: Base-Base interactions energy: -283.715 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.120 local terms energy: -122.544313 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -402.774899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.774899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.774899 (E_RNA) where: Base-Base interactions energy: -276.621 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.692 local terms energy: -125.460970 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -393.923406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.923406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.923406 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.116 local terms energy: -134.514060 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -275.928956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.928956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.928956 (E_RNA) where: Base-Base interactions energy: -177.609 where: short stacking energy: -89.322 Base-Backbone interact. energy: 0.726 local terms energy: -99.046599 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -21.558 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -199.046084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.046084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.046084 (E_RNA) where: Base-Base interactions energy: -111.376 where: short stacking energy: -58.912 Base-Backbone interact. energy: -0.139 local terms energy: -87.531260 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -132.276868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.276868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.276868 (E_RNA) where: Base-Base interactions energy: -50.032 where: short stacking energy: -46.054 Base-Backbone interact. energy: -1.223 local terms energy: -81.022427 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -475.009211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.009211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.009211 (E_RNA) where: Base-Base interactions energy: -336.431 where: short stacking energy: -131.856 Base-Backbone interact. energy: 0.960 local terms energy: -139.538837 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -449.618997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.618997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.618997 (E_RNA) where: Base-Base interactions energy: -304.339 where: short stacking energy: -134.792 Base-Backbone interact. energy: 0.317 local terms energy: -145.597330 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -437.875306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.875306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.875306 (E_RNA) where: Base-Base interactions energy: -296.776 where: short stacking energy: -133.008 Base-Backbone interact. energy: -0.024 local terms energy: -141.075128 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -441.683370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.683370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.683370 (E_RNA) where: Base-Base interactions energy: -287.334 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.098 local terms energy: -154.251556 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.597 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -427.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.101300 (E_RNA) where: Base-Base interactions energy: -292.347 where: short stacking energy: -132.237 Base-Backbone interact. energy: -0.224 local terms energy: -134.530151 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -385.390638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.390638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.390638 (E_RNA) where: Base-Base interactions energy: -266.244 where: short stacking energy: -92.092 Base-Backbone interact. energy: -1.125 local terms energy: -118.021875 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -16.601 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -369.727973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.727973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.727973 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -112.977 Base-Backbone interact. energy: 0.819 local terms energy: -118.320541 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -244.591475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.591475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.591475 (E_RNA) where: Base-Base interactions energy: -144.922 where: short stacking energy: -62.021 Base-Backbone interact. energy: -0.872 local terms energy: -98.797821 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -205.577015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.577015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.577015 (E_RNA) where: Base-Base interactions energy: -110.031 where: short stacking energy: -57.769 Base-Backbone interact. energy: -0.112 local terms energy: -95.434926 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -132.074801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.074801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.074801 (E_RNA) where: Base-Base interactions energy: -51.925 where: short stacking energy: -46.759 Base-Backbone interact. energy: 1.959 local terms energy: -82.108875 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.109 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -483.682773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.682773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.682773 (E_RNA) where: Base-Base interactions energy: -335.028 where: short stacking energy: -129.651 Base-Backbone interact. energy: 0.356 local terms energy: -149.010846 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -459.149153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149153 (E_RNA) where: Base-Base interactions energy: -311.351 where: short stacking energy: -148.526 Base-Backbone interact. energy: 0.451 local terms energy: -148.249674 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -448.893943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.893943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.893943 (E_RNA) where: Base-Base interactions energy: -295.429 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.114 local terms energy: -153.351151 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -435.447190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.447190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.447190 (E_RNA) where: Base-Base interactions energy: -294.937 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.004 local terms energy: -140.505655 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -410.146351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.146351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.146351 (E_RNA) where: Base-Base interactions energy: -276.986 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.281 local terms energy: -132.878782 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -391.745990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.745990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.745990 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.589 local terms energy: -124.270697 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -378.748833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.748833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.748833 (E_RNA) where: Base-Base interactions energy: -272.333 where: short stacking energy: -99.795 Base-Backbone interact. energy: 0.117 local terms energy: -106.533110 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -243.162586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.162586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.162586 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -58.109 Base-Backbone interact. energy: -0.327 local terms energy: -91.649137 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -9.615 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -207.662914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.662914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.662914 (E_RNA) where: Base-Base interactions energy: -106.257 where: short stacking energy: -55.574 Base-Backbone interact. energy: -0.282 local terms energy: -101.123728 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -13.208 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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -126.111181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.111181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.111181 (E_RNA) where: Base-Base interactions energy: -41.738 where: short stacking energy: -40.299 Base-Backbone interact. energy: -0.685 local terms energy: -83.687657 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -479.613686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.613686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.613686 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -132.809 Base-Backbone interact. energy: -1.011 local terms energy: -144.216723 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -37.252 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: 284 Temperature: 0.950000 Total energy: -444.542438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.542438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.542438 (E_RNA) where: Base-Base interactions energy: -301.540 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.621 local terms energy: -142.380890 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -39.474 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -438.563561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.563561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.563561 (E_RNA) where: Base-Base interactions energy: -295.924 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.355 local terms energy: -142.284836 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -38.738 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -427.829337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.829337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.829337 (E_RNA) where: Base-Base interactions energy: -284.678 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.310 local terms energy: -142.841452 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.003 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -400.775380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.775380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.775380 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.197 local terms energy: -131.117348 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -396.851851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.851851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.851851 (E_RNA) where: Base-Base interactions energy: -272.330 where: short stacking energy: -124.248 Base-Backbone interact. energy: 0.180 local terms energy: -124.701730 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -366.421528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.421528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421528 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.678 local terms energy: -113.487245 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -22.651 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -224.830905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.830905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.830905 (E_RNA) where: Base-Base interactions energy: -132.187 where: short stacking energy: -72.121 Base-Backbone interact. energy: 0.012 local terms energy: -92.655051 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -202.613479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.613479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.613479 (E_RNA) where: Base-Base interactions energy: -125.368 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.149 local terms energy: -77.095794 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -156.082936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.082936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.082936 (E_RNA) where: Base-Base interactions energy: -72.225 where: short stacking energy: -45.022 Base-Backbone interact. energy: 1.187 local terms energy: -85.044732 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -2.692 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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -478.444234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.444234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.444234 (E_RNA) where: Base-Base interactions energy: -335.445 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.683 local terms energy: -142.316390 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -37.882 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: 285 Temperature: 0.950000 Total energy: -450.601476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.601476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.601476 (E_RNA) where: Base-Base interactions energy: -309.254 where: short stacking energy: -144.921 Base-Backbone interact. energy: 0.385 local terms energy: -141.732602 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -441.599825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.599825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.599825 (E_RNA) where: Base-Base interactions energy: -293.532 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.078 local terms energy: -147.989815 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -41.772 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -446.564382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.564382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.564382 (E_RNA) where: Base-Base interactions energy: -304.165 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.405 local terms energy: -141.995179 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -416.195406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.195406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.195406 (E_RNA) where: Base-Base interactions energy: -285.841 where: short stacking energy: -130.284 Base-Backbone interact. energy: -2.408 local terms energy: -127.946189 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -35.756 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: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -394.836514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.836514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.836514 (E_RNA) where: Base-Base interactions energy: -276.349 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.076 local terms energy: -118.411774 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -31.228 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -384.772003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.772003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.772003 (E_RNA) where: Base-Base interactions energy: -266.767 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.395 local terms energy: -117.610364 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -33.114 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -199.712660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.712660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.712660 (E_RNA) where: Base-Base interactions energy: -111.808 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.274 local terms energy: -87.630048 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.493 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -231.902936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.902936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.902936 (E_RNA) where: Base-Base interactions energy: -132.719 where: short stacking energy: -65.486 Base-Backbone interact. energy: 1.973 local terms energy: -101.157754 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -13.419 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -132.955253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.955253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.955253 (E_RNA) where: Base-Base interactions energy: -62.431 where: short stacking energy: -30.880 Base-Backbone interact. energy: 0.467 local terms energy: -70.991698 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: 2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -452.102509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.102509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.102509 (E_RNA) where: Base-Base interactions energy: -297.838 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.009 local terms energy: -154.255806 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -472.567492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.567492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.567492 (E_RNA) where: Base-Base interactions energy: -328.790 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.562 local terms energy: -143.215542 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -448.026182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.026182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.026182 (E_RNA) where: Base-Base interactions energy: -292.954 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.085 local terms energy: -154.987870 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.072 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: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -434.821827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.821827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.821827 (E_RNA) where: Base-Base interactions energy: -293.820 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.017 local terms energy: -140.985250 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -417.999737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.999737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.999737 (E_RNA) where: Base-Base interactions energy: -278.343 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.882 local terms energy: -138.774801 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -33.126 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -372.427661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.427661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.427661 (E_RNA) where: Base-Base interactions energy: -250.320 where: short stacking energy: -112.620 Base-Backbone interact. energy: -1.300 local terms energy: -120.807906 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -379.995165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.995165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.995165 (E_RNA) where: Base-Base interactions energy: -254.264 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.045 local terms energy: -125.685675 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -210.920499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.920499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.920499 (E_RNA) where: Base-Base interactions energy: -109.702 where: short stacking energy: -51.319 Base-Backbone interact. energy: -0.400 local terms energy: -100.818366 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -210.345661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.345661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.345661 (E_RNA) where: Base-Base interactions energy: -125.598 where: short stacking energy: -59.409 Base-Backbone interact. energy: 1.340 local terms energy: -86.087650 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -138.940615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.940615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.940615 (E_RNA) where: Base-Base interactions energy: -63.257 where: short stacking energy: -32.742 Base-Backbone interact. energy: -1.090 local terms energy: -74.593636 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -455.163399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.163399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.163399 (E_RNA) where: Base-Base interactions energy: -300.729 where: short stacking energy: -131.880 Base-Backbone interact. energy: -0.039 local terms energy: -154.395581 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -44.326 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: 287 Temperature: 0.950000 Total energy: -470.294854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.294854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.294854 (E_RNA) where: Base-Base interactions energy: -333.670 where: short stacking energy: -132.074 Base-Backbone interact. energy: 1.489 local terms energy: -138.113224 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -40.951 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -445.239874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.239874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.239874 (E_RNA) where: Base-Base interactions energy: -293.785 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.046 local terms energy: -151.408613 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -416.611764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.611764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.611764 (E_RNA) where: Base-Base interactions energy: -282.903 where: short stacking energy: -130.785 Base-Backbone interact. energy: 0.245 local terms energy: -133.953461 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -403.681287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.681287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.681287 (E_RNA) where: Base-Base interactions energy: -271.431 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.617 local terms energy: -131.633214 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -377.837567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.837567 (E_RNA) where: Base-Base interactions energy: -262.145 where: short stacking energy: -111.086 Base-Backbone interact. energy: -0.700 local terms energy: -114.991805 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -369.821053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.821053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.821053 (E_RNA) where: Base-Base interactions energy: -247.217 where: short stacking energy: -104.936 Base-Backbone interact. energy: 1.994 local terms energy: -124.598682 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -236.430531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.430531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.430531 (E_RNA) where: Base-Base interactions energy: -143.646 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.394 local terms energy: -92.389965 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -193.749577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.749577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.749577 (E_RNA) where: Base-Base interactions energy: -107.458 where: short stacking energy: -65.031 Base-Backbone interact. energy: -1.293 local terms energy: -84.998212 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -131.666249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.666249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.666249 (E_RNA) where: Base-Base interactions energy: -42.390 where: short stacking energy: -41.664 Base-Backbone interact. energy: -0.281 local terms energy: -88.994830 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -3.175 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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -469.268179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.268179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.268179 (E_RNA) where: Base-Base interactions energy: -325.900 where: short stacking energy: -132.881 Base-Backbone interact. energy: 0.710 local terms energy: -144.077995 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.317 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -457.783967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.783967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.783967 (E_RNA) where: Base-Base interactions energy: -315.062 where: short stacking energy: -139.315 Base-Backbone interact. energy: -0.287 local terms energy: -142.434617 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -422.050945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.050945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.050945 (E_RNA) where: Base-Base interactions energy: -282.935 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.108 local terms energy: -139.008327 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -25.685 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -435.845648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.845648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.845648 (E_RNA) where: Base-Base interactions energy: -287.885 where: short stacking energy: -142.792 Base-Backbone interact. energy: -0.018 local terms energy: -147.942308 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -414.423921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.423921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.423921 (E_RNA) where: Base-Base interactions energy: -271.807 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.212 local terms energy: -142.404716 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -40.113 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -400.165745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.165745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.165745 (E_RNA) where: Base-Base interactions energy: -266.162 where: short stacking energy: -110.235 Base-Backbone interact. energy: -0.343 local terms energy: -133.661009 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -33.698 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -363.879397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.879397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.879397 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -105.903 Base-Backbone interact. energy: -0.352 local terms energy: -124.803091 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -230.080058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.080058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.080058 (E_RNA) where: Base-Base interactions energy: -131.758 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.593 local terms energy: -97.728898 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -6.779 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: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -199.478037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.478037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.478037 (E_RNA) where: Base-Base interactions energy: -112.849 where: short stacking energy: -53.499 Base-Backbone interact. energy: 0.593 local terms energy: -87.221519 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -137.647090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.647090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.647090 (E_RNA) where: Base-Base interactions energy: -45.292 where: short stacking energy: -42.748 Base-Backbone interact. energy: 1.182 local terms energy: -93.537383 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -479.276254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276254 (E_RNA) where: Base-Base interactions energy: -329.468 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.300 local terms energy: -149.508942 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -40.276 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -444.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.196303 (E_RNA) where: Base-Base interactions energy: -302.549 where: short stacking energy: -131.205 Base-Backbone interact. energy: 0.566 local terms energy: -142.213590 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -438.608047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.608047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.608047 (E_RNA) where: Base-Base interactions energy: -305.103 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.059 local terms energy: -133.445930 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -434.555445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.555445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.555445 (E_RNA) where: Base-Base interactions energy: -285.363 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.007 local terms energy: -149.185086 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -44.797 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -413.304704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.304704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.304704 (E_RNA) where: Base-Base interactions energy: -291.994 where: short stacking energy: -122.305 Base-Backbone interact. energy: 0.863 local terms energy: -122.173390 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -410.997631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.997631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.997631 (E_RNA) where: Base-Base interactions energy: -279.482 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.479 local terms energy: -131.036580 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -371.451289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.451289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.451289 (E_RNA) where: Base-Base interactions energy: -246.259 where: short stacking energy: -101.833 Base-Backbone interact. energy: 1.036 local terms energy: -126.228193 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -224.551093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.551093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.551093 (E_RNA) where: Base-Base interactions energy: -132.294 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.853 local terms energy: -91.404266 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.001 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -200.575332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.575332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.575332 (E_RNA) where: Base-Base interactions energy: -124.833 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.218 local terms energy: -75.524366 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -145.149808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.149808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.149808 (E_RNA) where: Base-Base interactions energy: -58.007 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.890 local terms energy: -86.252012 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -3.123 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -472.419061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.419061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.419061 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -132.653 Base-Backbone interact. energy: 0.245 local terms energy: -137.784373 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -424.348516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.348516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.348516 (E_RNA) where: Base-Base interactions energy: -281.152 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.125 local terms energy: -143.071583 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -435.863450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.863450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.863450 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.093 local terms energy: -140.480947 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -38.576 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -435.559979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.559979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559979 (E_RNA) where: Base-Base interactions energy: -302.921 where: short stacking energy: -133.837 Base-Backbone interact. energy: 0.265 local terms energy: -132.903933 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -405.488026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.488026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.488026 (E_RNA) where: Base-Base interactions energy: -278.934 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.272 local terms energy: -126.281605 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -36.545 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -403.647083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.647083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.647083 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -117.984 Base-Backbone interact. energy: -0.583 local terms energy: -122.485209 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -27.828 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -375.676183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.676183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.676183 (E_RNA) where: Base-Base interactions energy: -253.450 where: short stacking energy: -104.108 Base-Backbone interact. energy: -1.049 local terms energy: -121.176742 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -235.163183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.163183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.163183 (E_RNA) where: Base-Base interactions energy: -130.426 where: short stacking energy: -70.172 Base-Backbone interact. energy: 4.345 local terms energy: -109.082961 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -17.963 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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -158.763624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.763624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.763624 (E_RNA) where: Base-Base interactions energy: -65.617 where: short stacking energy: -50.504 Base-Backbone interact. energy: -1.009 local terms energy: -92.137308 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: 0.364 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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -188.287138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.287138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.287138 (E_RNA) where: Base-Base interactions energy: -104.612 where: short stacking energy: -58.453 Base-Backbone interact. energy: -0.335 local terms energy: -83.340127 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -475.107964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.107964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107964 (E_RNA) where: Base-Base interactions energy: -341.724 where: short stacking energy: -136.191 Base-Backbone interact. energy: 0.034 local terms energy: -133.418145 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -434.831039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.831039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.831039 (E_RNA) where: Base-Base interactions energy: -286.372 where: short stacking energy: -127.264 Base-Backbone interact. energy: 0.968 local terms energy: -149.427641 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -437.621650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.621650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.621650 (E_RNA) where: Base-Base interactions energy: -301.511 where: short stacking energy: -139.140 Base-Backbone interact. energy: 0.100 local terms energy: -136.210817 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -414.300898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.300898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.300898 (E_RNA) where: Base-Base interactions energy: -286.556 where: short stacking energy: -122.231 Base-Backbone interact. energy: -1.156 local terms energy: -126.589798 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -419.338053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.338053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.338053 (E_RNA) where: Base-Base interactions energy: -287.928 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.395 local terms energy: -131.015138 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -36.160 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -373.157388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.157388 (E_RNA) where: Base-Base interactions energy: -242.452 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.212 local terms energy: -130.493304 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -27.719 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -357.261412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.261412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.261412 (E_RNA) where: Base-Base interactions energy: -241.898 where: short stacking energy: -95.220 Base-Backbone interact. energy: -1.073 local terms energy: -114.290301 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -287.667562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.667562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.667562 (E_RNA) where: Base-Base interactions energy: -182.086 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.803 local terms energy: -104.778712 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -20.098 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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -143.718460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.718460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.718460 (E_RNA) where: Base-Base interactions energy: -49.288 where: short stacking energy: -49.288 Base-Backbone interact. energy: -0.292 local terms energy: -94.138292 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -3.912 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -182.740276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.740276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.740276 (E_RNA) where: Base-Base interactions energy: -99.460 where: short stacking energy: -46.593 Base-Backbone interact. energy: -1.384 local terms energy: -81.896725 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -451.153967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.153967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.153967 (E_RNA) where: Base-Base interactions energy: -299.979 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.512 local terms energy: -150.663692 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -38.145 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -466.372893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.372893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.372893 (E_RNA) where: Base-Base interactions energy: -322.824 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.409 local terms energy: -143.140393 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -41.916 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -439.821408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.821408 (E_RNA) where: Base-Base interactions energy: -297.980 where: short stacking energy: -127.279 Base-Backbone interact. energy: 0.275 local terms energy: -142.116363 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -421.585767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.585767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.585767 (E_RNA) where: Base-Base interactions energy: -287.091 where: short stacking energy: -128.079 Base-Backbone interact. energy: 0.324 local terms energy: -134.819156 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -38.184 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -392.124967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124967 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.934 local terms energy: -131.729403 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -406.830171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.830171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.830171 (E_RNA) where: Base-Base interactions energy: -279.101 where: short stacking energy: -118.171 Base-Backbone interact. energy: -0.207 local terms energy: -127.522259 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -38.758 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -340.080737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.080737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.080737 (E_RNA) where: Base-Base interactions energy: -231.213 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.623 local terms energy: -108.245173 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -15.938 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: 292 Temperature: 1.250000 Total energy: -308.762540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.762540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.762540 (E_RNA) where: Base-Base interactions energy: -202.559 where: short stacking energy: -104.847 Base-Backbone interact. energy: -1.178 local terms energy: -105.025887 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -214.468269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.468269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.468269 (E_RNA) where: Base-Base interactions energy: -122.844 where: short stacking energy: -74.146 Base-Backbone interact. energy: -0.320 local terms energy: -91.304080 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -136.459253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.459253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.459253 (E_RNA) where: Base-Base interactions energy: -39.879 where: short stacking energy: -28.053 Base-Backbone interact. energy: -0.588 local terms energy: -95.992143 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -436.253194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.253194 (E_RNA) where: Base-Base interactions energy: -293.742 where: short stacking energy: -134.081 Base-Backbone interact. energy: -0.485 local terms energy: -142.025474 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -39.430 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -457.117807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.117807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.117807 (E_RNA) where: Base-Base interactions energy: -311.663 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.075 local terms energy: -145.380349 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -454.985829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.985829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.985829 (E_RNA) where: Base-Base interactions energy: -317.169 where: short stacking energy: -123.895 Base-Backbone interact. energy: -1.072 local terms energy: -136.744850 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -421.138669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.138669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.138669 (E_RNA) where: Base-Base interactions energy: -284.271 where: short stacking energy: -124.942 Base-Backbone interact. energy: -0.078 local terms energy: -136.789332 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -36.266 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -387.736562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.736562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.736562 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -126.143 Base-Backbone interact. energy: 0.020 local terms energy: -118.327652 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.213 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -413.862727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.862727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.862727 (E_RNA) where: Base-Base interactions energy: -283.307 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.003 local terms energy: -130.553041 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -41.026 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -318.759685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.759685 (E_RNA) where: Base-Base interactions energy: -206.750 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.464 local terms energy: -111.546062 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -18.152 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: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -323.118237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.118237 (E_RNA) where: Base-Base interactions energy: -205.152 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.340 local terms energy: -117.626207 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -217.666413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.666413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.666413 (E_RNA) where: Base-Base interactions energy: -122.665 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.315 local terms energy: -94.685523 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -12.142 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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -121.238800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.238800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.238800 (E_RNA) where: Base-Base interactions energy: -42.331 where: short stacking energy: -41.559 Base-Backbone interact. energy: 2.333 local terms energy: -81.240189 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -455.802381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.802381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.802381 (E_RNA) where: Base-Base interactions energy: -308.832 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.185 local terms energy: -146.785196 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -42.077 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -436.916380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.916380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.916380 (E_RNA) where: Base-Base interactions energy: -286.388 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.021 local terms energy: -150.507226 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -467.395345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.395345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395345 (E_RNA) where: Base-Base interactions energy: -328.173 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.934 local terms energy: -138.287971 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -439.424771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.424771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.424771 (E_RNA) where: Base-Base interactions energy: -285.900 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.055 local terms energy: -153.470218 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -41.139 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -415.568382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.568382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.568382 (E_RNA) where: Base-Base interactions energy: -281.759 where: short stacking energy: -129.845 Base-Backbone interact. energy: -0.435 local terms energy: -133.374246 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -374.093361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.093361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.093361 (E_RNA) where: Base-Base interactions energy: -252.639 where: short stacking energy: -113.220 Base-Backbone interact. energy: -1.810 local terms energy: -119.644823 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -346.961675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.961675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.961675 (E_RNA) where: Base-Base interactions energy: -216.206 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.519 local terms energy: -130.236851 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -290.363668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.363668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.363668 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -77.256 Base-Backbone interact. energy: -1.500 local terms energy: -114.564101 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -21.270 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -245.199960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.199960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.199960 (E_RNA) where: Base-Base interactions energy: -144.270 where: short stacking energy: -78.224 Base-Backbone interact. energy: -0.096 local terms energy: -100.833702 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.591 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -129.509635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.509635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.509635 (E_RNA) where: Base-Base interactions energy: -45.796 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.919 local terms energy: -82.794801 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -15.960 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -450.545977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.545977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.545977 (E_RNA) where: Base-Base interactions energy: -297.582 where: short stacking energy: -137.034 Base-Backbone interact. energy: -0.335 local terms energy: -152.629031 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -42.864 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: 295 Temperature: 0.950000 Total energy: -473.320132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.320132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.320132 (E_RNA) where: Base-Base interactions energy: -327.988 where: short stacking energy: -126.499 Base-Backbone interact. energy: 0.061 local terms energy: -145.393063 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -37.749 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -419.189110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.189110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.189110 (E_RNA) where: Base-Base interactions energy: -284.085 where: short stacking energy: -115.131 Base-Backbone interact. energy: -1.244 local terms energy: -133.860249 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -413.329662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.329662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.329662 (E_RNA) where: Base-Base interactions energy: -274.189 where: short stacking energy: -118.957 Base-Backbone interact. energy: -0.141 local terms energy: -138.999388 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -417.756452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.756452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.756452 (E_RNA) where: Base-Base interactions energy: -284.201 where: short stacking energy: -127.249 Base-Backbone interact. energy: -0.509 local terms energy: -133.046343 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -39.769 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -367.355467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.355467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.355467 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.192 local terms energy: -116.416945 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -21.823 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -374.957086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.957086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.957086 (E_RNA) where: Base-Base interactions energy: -242.830 where: short stacking energy: -105.554 Base-Backbone interact. energy: -1.781 local terms energy: -130.346105 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -32.399 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -229.961239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.961239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961239 (E_RNA) where: Base-Base interactions energy: -131.903 where: short stacking energy: -74.408 Base-Backbone interact. energy: -0.223 local terms energy: -97.835354 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -8.526 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -275.945754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.945754 (E_RNA) where: Base-Base interactions energy: -169.691 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.603 local terms energy: -105.651436 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -128.532674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.532674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.532674 (E_RNA) where: Base-Base interactions energy: -42.979 where: short stacking energy: -41.386 Base-Backbone interact. energy: 0.053 local terms energy: -85.605937 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: 4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -475.250111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.250111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.250111 (E_RNA) where: Base-Base interactions energy: -329.176 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.621 local terms energy: -145.452675 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -35.985 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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -449.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.266759 (E_RNA) where: Base-Base interactions energy: -303.064 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.020 local terms energy: -146.182090 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -446.314218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.314218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.314218 (E_RNA) where: Base-Base interactions energy: -295.264 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.047 local terms energy: -151.002449 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -419.807712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.807712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.807712 (E_RNA) where: Base-Base interactions energy: -280.986 where: short stacking energy: -126.564 Base-Backbone interact. energy: -2.124 local terms energy: -136.697816 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -426.885785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.885785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.885785 (E_RNA) where: Base-Base interactions energy: -276.466 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.040 local terms energy: -150.380327 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -375.928172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.928172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.928172 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -109.359 Base-Backbone interact. energy: -1.467 local terms energy: -131.562753 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -368.043690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.043690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.043690 (E_RNA) where: Base-Base interactions energy: -250.114 where: short stacking energy: -97.559 Base-Backbone interact. energy: -1.134 local terms energy: -116.795153 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -25.721 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -236.785135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.785135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.785135 (E_RNA) where: Base-Base interactions energy: -131.524 where: short stacking energy: -78.456 Base-Backbone interact. energy: 0.566 local terms energy: -105.826709 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -13.175 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -265.806939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.806939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.806939 (E_RNA) where: Base-Base interactions energy: -178.066 where: short stacking energy: -77.523 Base-Backbone interact. energy: -0.793 local terms energy: -86.948462 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -6.213 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -125.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.969874 (E_RNA) where: Base-Base interactions energy: -45.718 where: short stacking energy: -41.037 Base-Backbone interact. energy: -0.293 local terms energy: -79.958175 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -17.325 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -472.259844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.259844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.259844 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -131.443 Base-Backbone interact. energy: -1.514 local terms energy: -133.395650 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -442.148452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.148452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.148452 (E_RNA) where: Base-Base interactions energy: -297.072 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.627 local terms energy: -144.449946 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -41.019 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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -444.543238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.543238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.543238 (E_RNA) where: Base-Base interactions energy: -299.091 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.019 local terms energy: -145.433020 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -44.067 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -436.863884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.863884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.863884 (E_RNA) where: Base-Base interactions energy: -293.012 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.030 local terms energy: -143.822078 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -415.354089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.354089 (E_RNA) where: Base-Base interactions energy: -280.882 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.854 local terms energy: -133.618019 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -363.286417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.286417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.286417 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -114.351 Base-Backbone interact. energy: -1.009 local terms energy: -106.849601 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -23.692 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -333.161658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.161658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.161658 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -102.194 Base-Backbone interact. energy: -0.434 local terms energy: -119.216508 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -246.401483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.401483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.401483 (E_RNA) where: Base-Base interactions energy: -154.153 where: short stacking energy: -83.026 Base-Backbone interact. energy: 3.692 local terms energy: -95.940608 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -244.751735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.751735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.751735 (E_RNA) where: Base-Base interactions energy: -136.123 where: short stacking energy: -79.307 Base-Backbone interact. energy: -0.256 local terms energy: -108.372828 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -18.710 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -203.824086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.824086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.824086 (E_RNA) where: Base-Base interactions energy: -112.049 where: short stacking energy: -62.815 Base-Backbone interact. energy: -0.419 local terms energy: -91.356525 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -480.774476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.774476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.774476 (E_RNA) where: Base-Base interactions energy: -336.709 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.693 local terms energy: -143.372023 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -450.770009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.770009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.770009 (E_RNA) where: Base-Base interactions energy: -321.787 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.704 local terms energy: -128.279095 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -39.893 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: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -441.278845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.278845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.278845 (E_RNA) where: Base-Base interactions energy: -293.658 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.382 local terms energy: -147.238928 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.197 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -425.361473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.361473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.361473 (E_RNA) where: Base-Base interactions energy: -288.988 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.005 local terms energy: -136.368704 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -402.875946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.875946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.875946 (E_RNA) where: Base-Base interactions energy: -272.360 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.107 local terms energy: -130.408464 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.271 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -414.323431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.323431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.323431 (E_RNA) where: Base-Base interactions energy: -281.379 where: short stacking energy: -126.705 Base-Backbone interact. energy: -1.088 local terms energy: -131.856065 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -309.772285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.772285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.772285 (E_RNA) where: Base-Base interactions energy: -203.611 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.546 local terms energy: -105.614915 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -223.007465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.007465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.007465 (E_RNA) where: Base-Base interactions energy: -132.105 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.217 local terms energy: -90.685548 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -296.109408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.109408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.109408 (E_RNA) where: Base-Base interactions energy: -197.606 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.292 local terms energy: -98.212366 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -175.218794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.218794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.218794 (E_RNA) where: Base-Base interactions energy: -94.770 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.652 local terms energy: -79.797065 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -5.083 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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -469.597239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.597239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.597239 (E_RNA) where: Base-Base interactions energy: -324.403 where: short stacking energy: -126.441 Base-Backbone interact. energy: 1.127 local terms energy: -146.321126 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -458.418052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.418052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.418052 (E_RNA) where: Base-Base interactions energy: -316.900 where: short stacking energy: -145.305 Base-Backbone interact. energy: 0.039 local terms energy: -141.557198 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -438.949157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.949157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.949157 (E_RNA) where: Base-Base interactions energy: -301.155 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.013 local terms energy: -137.781082 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -411.446835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.446835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.446835 (E_RNA) where: Base-Base interactions energy: -285.156 where: short stacking energy: -131.116 Base-Backbone interact. energy: -0.311 local terms energy: -125.979692 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -406.833270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.833270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.833270 (E_RNA) where: Base-Base interactions energy: -281.913 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.078 local terms energy: -124.841988 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -367.848518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.848518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.848518 (E_RNA) where: Base-Base interactions energy: -247.036 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.034 local terms energy: -120.778407 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -319.992546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.992546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.992546 (E_RNA) where: Base-Base interactions energy: -208.375 where: short stacking energy: -100.901 Base-Backbone interact. energy: -0.988 local terms energy: -110.630203 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -22.507 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: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -284.514852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.514852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.514852 (E_RNA) where: Base-Base interactions energy: -182.081 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.517 local terms energy: -101.916538 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -17.361 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -242.254731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.254731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.254731 (E_RNA) where: Base-Base interactions energy: -145.733 where: short stacking energy: -73.198 Base-Backbone interact. energy: -0.384 local terms energy: -96.137939 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -14.690 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: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -175.010721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.010721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.010721 (E_RNA) where: Base-Base interactions energy: -93.559 where: short stacking energy: -60.815 Base-Backbone interact. energy: 1.652 local terms energy: -83.103286 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -484.868053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.868053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.868053 (E_RNA) where: Base-Base interactions energy: -341.164 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.772 local terms energy: -142.931832 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -36.751 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -458.450370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450370 (E_RNA) where: Base-Base interactions energy: -305.997 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.029 local terms energy: -152.423857 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -453.659683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.659683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.659683 (E_RNA) where: Base-Base interactions energy: -306.663 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.042 local terms energy: -146.954918 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -415.074902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.074902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.074902 (E_RNA) where: Base-Base interactions energy: -274.798 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.107 local terms energy: -140.169012 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -431.618317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.618317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.618317 (E_RNA) where: Base-Base interactions energy: -278.505 where: short stacking energy: -131.503 Base-Backbone interact. energy: -1.039 local terms energy: -152.074742 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -369.320495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.320495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.320495 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.210 local terms energy: -112.157209 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -315.442036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.442036 (E_RNA) where: Base-Base interactions energy: -214.574 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.343 local terms energy: -100.525368 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -267.286042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.286042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.286042 (E_RNA) where: Base-Base interactions energy: -153.292 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.488 local terms energy: -113.506411 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -18.779 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -225.940419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.940419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.940419 (E_RNA) where: Base-Base interactions energy: -148.334 where: short stacking energy: -78.920 Base-Backbone interact. energy: -1.283 local terms energy: -76.324116 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -147.298563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.298563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.298563 (E_RNA) where: Base-Base interactions energy: -70.879 where: short stacking energy: -32.229 Base-Backbone interact. energy: -1.475 local terms energy: -74.944545 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -478.463627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.463627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.463627 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -132.294 Base-Backbone interact. energy: -0.135 local terms energy: -148.153290 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -456.503778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.503778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.503778 (E_RNA) where: Base-Base interactions energy: -309.254 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.004 local terms energy: -147.245693 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -449.854722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.854722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.854722 (E_RNA) where: Base-Base interactions energy: -305.704 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.005 local terms energy: -144.145470 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -435.844565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.844565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.844565 (E_RNA) where: Base-Base interactions energy: -290.968 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.085 local terms energy: -144.791516 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -415.669174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.669174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.669174 (E_RNA) where: Base-Base interactions energy: -285.117 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.038 local terms energy: -130.513856 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -16.136 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -395.291954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.291954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.291954 (E_RNA) where: Base-Base interactions energy: -266.362 where: short stacking energy: -115.389 Base-Backbone interact. energy: -0.436 local terms energy: -128.494584 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -303.117931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.117931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.117931 (E_RNA) where: Base-Base interactions energy: -201.336 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.361 local terms energy: -101.420611 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -21.702 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -233.601394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.601394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.601394 (E_RNA) where: Base-Base interactions energy: -143.433 where: short stacking energy: -74.443 Base-Backbone interact. energy: -0.447 local terms energy: -89.721201 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -249.055997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.055997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.055997 (E_RNA) where: Base-Base interactions energy: -144.350 where: short stacking energy: -73.610 Base-Backbone interact. energy: -2.060 local terms energy: -102.646182 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.449 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -151.322820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.322820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.322820 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -32.410 Base-Backbone interact. energy: -1.076 local terms energy: -69.327518 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: 4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -481.489746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.489746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.489746 (E_RNA) where: Base-Base interactions energy: -339.241 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.979 local terms energy: -141.269606 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -37.076 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: 302 Temperature: 0.950000 Total energy: -451.241332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.241332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.241332 (E_RNA) where: Base-Base interactions energy: -295.872 where: short stacking energy: -136.175 Base-Backbone interact. energy: 0.136 local terms energy: -155.504957 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -454.740981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.740981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.740981 (E_RNA) where: Base-Base interactions energy: -309.015 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.291 local terms energy: -145.434846 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.869 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -416.311297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.311297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.311297 (E_RNA) where: Base-Base interactions energy: -297.690 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.007 local terms energy: -118.613801 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -38.950 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -408.162585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.162585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.162585 (E_RNA) where: Base-Base interactions energy: -283.206 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.124 local terms energy: -124.832592 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -388.703765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.703765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.703765 (E_RNA) where: Base-Base interactions energy: -265.904 where: short stacking energy: -122.615 Base-Backbone interact. energy: -1.136 local terms energy: -121.663535 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -320.470921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.470921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.470921 (E_RNA) where: Base-Base interactions energy: -201.276 where: short stacking energy: -105.399 Base-Backbone interact. energy: 0.452 local terms energy: -119.647070 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -23.105 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -233.205549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.205549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.205549 (E_RNA) where: Base-Base interactions energy: -143.070 where: short stacking energy: -78.593 Base-Backbone interact. energy: -0.123 local terms energy: -90.012321 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -236.785253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.785253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.785253 (E_RNA) where: Base-Base interactions energy: -144.894 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.268 local terms energy: -91.622888 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -128.386054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.386054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.386054 (E_RNA) where: Base-Base interactions energy: -42.313 where: short stacking energy: -38.033 Base-Backbone interact. energy: -0.256 local terms energy: -85.816284 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -480.510206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.510206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.510206 (E_RNA) where: Base-Base interactions energy: -334.563 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.128 local terms energy: -145.819803 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -36.972 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -453.194452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.194452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.194452 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.257 local terms energy: -147.694802 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -444.283816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.283816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.283816 (E_RNA) where: Base-Base interactions energy: -306.200 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.004 local terms energy: -138.080211 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -40.436 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -439.220095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.220095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.220095 (E_RNA) where: Base-Base interactions energy: -295.715 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.017 local terms energy: -143.488321 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -45.764 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -396.471972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.471972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.471972 (E_RNA) where: Base-Base interactions energy: -266.395 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.167 local terms energy: -129.910470 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -30.057 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: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -401.551382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.551382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.551382 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.592 local terms energy: -138.607169 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -323.105884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.105884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.105884 (E_RNA) where: Base-Base interactions energy: -215.741 where: short stacking energy: -93.754 Base-Backbone interact. energy: -0.501 local terms energy: -106.864694 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -253.276049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.276049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.276049 (E_RNA) where: Base-Base interactions energy: -149.573 where: short stacking energy: -71.459 Base-Backbone interact. energy: -0.432 local terms energy: -103.271432 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -20.983 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -212.423921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.423921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.423921 (E_RNA) where: Base-Base interactions energy: -135.160 where: short stacking energy: -69.760 Base-Backbone interact. energy: 2.187 local terms energy: -79.450809 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -159.904434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.904434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.904434 (E_RNA) where: Base-Base interactions energy: -66.356 where: short stacking energy: -49.551 Base-Backbone interact. energy: 1.525 local terms energy: -95.073942 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -463.058508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.058508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.058508 (E_RNA) where: Base-Base interactions energy: -323.927 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.044 local terms energy: -139.087684 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -474.632800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.632800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.632800 (E_RNA) where: Base-Base interactions energy: -343.673 where: short stacking energy: -126.023 Base-Backbone interact. energy: 2.914 local terms energy: -133.873772 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.081 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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -447.674800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.674800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.674800 (E_RNA) where: Base-Base interactions energy: -312.271 where: short stacking energy: -139.426 Base-Backbone interact. energy: 6.340 local terms energy: -141.743684 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -42.140 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: 304 Temperature: 1.050000 Total energy: -434.352648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.352648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.352648 (E_RNA) where: Base-Base interactions energy: -292.526 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.846 local terms energy: -140.980982 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -21.265 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -387.192674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.192674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.192674 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.303 local terms energy: -117.660300 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -36.905 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: 304 Temperature: 1.150000 Total energy: -407.033941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.033941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.033941 (E_RNA) where: Base-Base interactions energy: -285.544 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.348 local terms energy: -121.141031 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.508 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -323.168719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.168719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.168719 (E_RNA) where: Base-Base interactions energy: -204.574 where: short stacking energy: -102.182 Base-Backbone interact. energy: -1.010 local terms energy: -117.585075 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -23.921 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -260.219909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.219909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.219909 (E_RNA) where: Base-Base interactions energy: -159.400 where: short stacking energy: -76.275 Base-Backbone interact. energy: 0.578 local terms energy: -101.398071 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -18.202 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: 304 Temperature: 1.300000 Total energy: -150.542960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.542960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.542960 (E_RNA) where: Base-Base interactions energy: -63.799 where: short stacking energy: -39.601 Base-Backbone interact. energy: 0.231 local terms energy: -86.975479 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -3.422 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: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -212.397314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.397314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.397314 (E_RNA) where: Base-Base interactions energy: -125.267 where: short stacking energy: -51.787 Base-Backbone interact. energy: 0.092 local terms energy: -87.222174 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -2.947 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -461.422287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.422287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.422287 (E_RNA) where: Base-Base interactions energy: -302.825 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.008 local terms energy: -158.588889 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -479.956667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.956667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.956667 (E_RNA) where: Base-Base interactions energy: -330.302 where: short stacking energy: -125.879 Base-Backbone interact. energy: -1.274 local terms energy: -148.380392 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -35.652 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -456.816559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.816559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.816559 (E_RNA) where: Base-Base interactions energy: -300.194 where: short stacking energy: -140.999 Base-Backbone interact. energy: -0.485 local terms energy: -156.137158 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -41.883 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -439.451267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.451267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.451267 (E_RNA) where: Base-Base interactions energy: -288.184 where: short stacking energy: -134.325 Base-Backbone interact. energy: -0.013 local terms energy: -151.253917 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -397.070600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.070600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.070600 (E_RNA) where: Base-Base interactions energy: -273.531 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.468 local terms energy: -123.071767 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -395.356772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356772 (E_RNA) where: Base-Base interactions energy: -263.670 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.039 local terms energy: -131.647773 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -300.620350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.620350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.620350 (E_RNA) where: Base-Base interactions energy: -189.251 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.324 local terms energy: -111.045440 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -18.356 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -266.350342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.350342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.350342 (E_RNA) where: Base-Base interactions energy: -169.586 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.660 local terms energy: -96.104058 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -134.902283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.902283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.902283 (E_RNA) where: Base-Base interactions energy: -49.054 where: short stacking energy: -48.520 Base-Backbone interact. energy: -0.241 local terms energy: -85.607270 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -191.450231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.450231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.450231 (E_RNA) where: Base-Base interactions energy: -110.962 where: short stacking energy: -61.014 Base-Backbone interact. energy: 2.710 local terms energy: -83.198067 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -481.567154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.567154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567154 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.627 local terms energy: -137.646456 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -455.322995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.322995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.322995 (E_RNA) where: Base-Base interactions energy: -315.673 where: short stacking energy: -141.630 Base-Backbone interact. energy: 0.762 local terms energy: -140.412386 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -437.654537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.654537 (E_RNA) where: Base-Base interactions energy: -286.308 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.121 local terms energy: -151.226409 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.604 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -432.039581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.039581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.039581 (E_RNA) where: Base-Base interactions energy: -284.437 where: short stacking energy: -126.320 Base-Backbone interact. energy: -0.005 local terms energy: -147.597337 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -417.016316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.016316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.016316 (E_RNA) where: Base-Base interactions energy: -287.844 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.378 local terms energy: -128.794364 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -377.835086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.835086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.835086 (E_RNA) where: Base-Base interactions energy: -255.233 where: short stacking energy: -110.615 Base-Backbone interact. energy: -1.421 local terms energy: -121.181777 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -33.355 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -290.273874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.273874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.273874 (E_RNA) where: Base-Base interactions energy: -192.313 where: short stacking energy: -98.209 Base-Backbone interact. energy: -0.162 local terms energy: -97.799204 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -276.873595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.873595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.873595 (E_RNA) where: Base-Base interactions energy: -177.182 where: short stacking energy: -93.625 Base-Backbone interact. energy: -0.611 local terms energy: -99.079730 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -231.390269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.390269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.390269 (E_RNA) where: Base-Base interactions energy: -133.332 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.370 local terms energy: -97.688782 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -138.726559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.726559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.726559 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -37.795 Base-Backbone interact. energy: -2.524 local terms energy: -86.949296 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: 2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -479.512761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.512761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.512761 (E_RNA) where: Base-Base interactions energy: -339.771 where: short stacking energy: -123.256 Base-Backbone interact. energy: 0.550 local terms energy: -140.291861 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -32.750 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -456.233723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.233723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.233723 (E_RNA) where: Base-Base interactions energy: -296.879 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.126 local terms energy: -159.228199 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -443.623113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.623113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.623113 (E_RNA) where: Base-Base interactions energy: -300.612 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.074 local terms energy: -142.937009 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -426.978487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.978487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978487 (E_RNA) where: Base-Base interactions energy: -295.618 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.934 local terms energy: -130.427360 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -33.669 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -408.197930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.197930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197930 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.044 local terms energy: -139.905507 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -362.520933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.520933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.520933 (E_RNA) where: Base-Base interactions energy: -232.535 where: short stacking energy: -96.926 Base-Backbone interact. energy: 0.237 local terms energy: -130.222870 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -274.020296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.020296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.020296 (E_RNA) where: Base-Base interactions energy: -153.706 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.168 local terms energy: -120.145827 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -305.615628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.615628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.615628 (E_RNA) where: Base-Base interactions energy: -186.393 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.925 local terms energy: -118.297381 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -19.071 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -229.784837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.784837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.784837 (E_RNA) where: Base-Base interactions energy: -134.863 where: short stacking energy: -55.539 Base-Backbone interact. energy: -0.433 local terms energy: -94.489252 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -130.502770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.502770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.502770 (E_RNA) where: Base-Base interactions energy: -47.668 where: short stacking energy: -33.077 Base-Backbone interact. energy: 1.375 local terms energy: -84.209664 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -463.806713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.806713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.806713 (E_RNA) where: Base-Base interactions energy: -311.337 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.253 local terms energy: -152.216718 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -484.479043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.479043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.479043 (E_RNA) where: Base-Base interactions energy: -333.527 where: short stacking energy: -128.651 Base-Backbone interact. energy: -1.193 local terms energy: -149.759647 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -447.932100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.932100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.932100 (E_RNA) where: Base-Base interactions energy: -300.307 where: short stacking energy: -137.440 Base-Backbone interact. energy: -0.642 local terms energy: -146.983511 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -34.221 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -426.967573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.967573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.967573 (E_RNA) where: Base-Base interactions energy: -292.888 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.393 local terms energy: -133.686521 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.265 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: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -416.620406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.620406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.620406 (E_RNA) where: Base-Base interactions energy: -282.212 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.155 local terms energy: -134.253971 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -365.720575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.720575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.720575 (E_RNA) where: Base-Base interactions energy: -242.796 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.035 local terms energy: -122.889550 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -306.291352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.291352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.291352 (E_RNA) where: Base-Base interactions energy: -194.381 where: short stacking energy: -94.646 Base-Backbone interact. energy: 2.968 local terms energy: -114.878706 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -251.175988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.175988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.175988 (E_RNA) where: Base-Base interactions energy: -153.328 where: short stacking energy: -76.807 Base-Backbone interact. energy: -1.143 local terms energy: -96.704955 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -17.176 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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -193.083197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.083197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.083197 (E_RNA) where: Base-Base interactions energy: -104.209 where: short stacking energy: -49.395 Base-Backbone interact. energy: 1.294 local terms energy: -90.168999 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -141.622013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.622013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.622013 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -41.234 Base-Backbone interact. energy: -0.113 local terms energy: -99.852108 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -463.098173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.098173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.098173 (E_RNA) where: Base-Base interactions energy: -304.809 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.008 local terms energy: -158.282108 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -463.780556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.780556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.780556 (E_RNA) where: Base-Base interactions energy: -318.515 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.111 local terms energy: -145.154503 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -472.500629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.500629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.500629 (E_RNA) where: Base-Base interactions energy: -326.989 where: short stacking energy: -123.724 Base-Backbone interact. energy: 0.431 local terms energy: -145.942374 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.766 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -413.926252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.926252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.926252 (E_RNA) where: Base-Base interactions energy: -284.966 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.882 local terms energy: -128.078381 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -414.413494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.413494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.413494 (E_RNA) where: Base-Base interactions energy: -286.498 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.207 local terms energy: -127.708307 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -365.201811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.201811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.201811 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.212 local terms energy: -114.692403 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -320.632763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.632763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.632763 (E_RNA) where: Base-Base interactions energy: -215.378 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.334 local terms energy: -104.920611 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -202.975251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.975251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.975251 (E_RNA) where: Base-Base interactions energy: -117.183 where: short stacking energy: -60.492 Base-Backbone interact. energy: -0.979 local terms energy: -84.812759 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -9.078 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -296.163722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.163722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.163722 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.624 local terms energy: -102.420866 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -139.071044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.071044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.071044 (E_RNA) where: Base-Base interactions energy: -46.505 where: short stacking energy: -41.122 Base-Backbone interact. energy: -0.106 local terms energy: -92.459514 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -9.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -466.602424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.602424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602424 (E_RNA) where: Base-Base interactions energy: -312.166 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.694 local terms energy: -153.742161 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -452.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867519 (E_RNA) where: Base-Base interactions energy: -304.495 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.018 local terms energy: -148.354987 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -465.032744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.032744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.032744 (E_RNA) where: Base-Base interactions energy: -326.038 where: short stacking energy: -128.276 Base-Backbone interact. energy: 2.090 local terms energy: -141.084720 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -424.803522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.803522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.803522 (E_RNA) where: Base-Base interactions energy: -284.420 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.016 local terms energy: -140.367302 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -439.272469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.272469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.272469 (E_RNA) where: Base-Base interactions energy: -302.781 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.026 local terms energy: -136.465394 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -375.969516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.969516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.969516 (E_RNA) where: Base-Base interactions energy: -254.458 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.052 local terms energy: -121.459245 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -24.418 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -302.186885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.186885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.186885 (E_RNA) where: Base-Base interactions energy: -197.681 where: short stacking energy: -86.706 Base-Backbone interact. energy: -1.496 local terms energy: -103.010234 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -193.180755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.180755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.180755 (E_RNA) where: Base-Base interactions energy: -112.155 where: short stacking energy: -63.152 Base-Backbone interact. energy: -0.910 local terms energy: -80.115537 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -12.375 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -299.866254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.866254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.866254 (E_RNA) where: Base-Base interactions energy: -188.726 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.277 local terms energy: -110.863934 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -17.138 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -132.445561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.445561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.445561 (E_RNA) where: Base-Base interactions energy: -45.157 where: short stacking energy: -38.878 Base-Backbone interact. energy: 0.822 local terms energy: -88.109753 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -462.970538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.970538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.970538 (E_RNA) where: Base-Base interactions energy: -312.941 where: short stacking energy: -145.068 Base-Backbone interact. energy: 1.050 local terms energy: -151.078937 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -474.467095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.467095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.467095 (E_RNA) where: Base-Base interactions energy: -336.145 where: short stacking energy: -131.767 Base-Backbone interact. energy: -0.747 local terms energy: -137.575075 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.684 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -441.343704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.343704 (E_RNA) where: Base-Base interactions energy: -307.129 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.125 local terms energy: -134.088895 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -439.777187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.777187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.777187 (E_RNA) where: Base-Base interactions energy: -294.654 where: short stacking energy: -134.163 Base-Backbone interact. energy: 0.910 local terms energy: -146.032618 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -423.225243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.225243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.225243 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.034 local terms energy: -148.452629 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -44.720 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: 311 Temperature: 1.150000 Total energy: -386.092823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.092823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.092823 (E_RNA) where: Base-Base interactions energy: -261.729 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.162 local terms energy: -124.201778 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -36.354 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -298.854373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.854373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.854373 (E_RNA) where: Base-Base interactions energy: -187.004 where: short stacking energy: -94.261 Base-Backbone interact. energy: 0.505 local terms energy: -112.355598 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -265.905495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.905495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.905495 (E_RNA) where: Base-Base interactions energy: -163.976 where: short stacking energy: -67.445 Base-Backbone interact. energy: 0.317 local terms energy: -102.247403 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -195.871901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871901 (E_RNA) where: Base-Base interactions energy: -111.935 where: short stacking energy: -63.672 Base-Backbone interact. energy: -0.346 local terms energy: -83.591213 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -2.394 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: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -141.364778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.364778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.364778 (E_RNA) where: Base-Base interactions energy: -56.899 where: short stacking energy: -41.254 Base-Backbone interact. energy: -0.258 local terms energy: -84.208166 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -5.812 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -494.562316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.562316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.562316 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.477 local terms energy: -150.702688 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.470 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: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -450.312247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.312247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.312247 (E_RNA) where: Base-Base interactions energy: -311.223 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.482 local terms energy: -138.608009 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -441.680331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.680331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.680331 (E_RNA) where: Base-Base interactions energy: -294.342 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.450 local terms energy: -146.888426 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -444.169215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.169215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.169215 (E_RNA) where: Base-Base interactions energy: -298.066 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.011 local terms energy: -146.092375 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.924 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -416.377825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.377825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.377825 (E_RNA) where: Base-Base interactions energy: -283.105 where: short stacking energy: -122.210 Base-Backbone interact. energy: 0.106 local terms energy: -133.378781 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -368.724953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.724953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.724953 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.044 local terms energy: -127.684367 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -29.525 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -319.216196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.216196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.216196 (E_RNA) where: Base-Base interactions energy: -209.328 where: short stacking energy: -107.805 Base-Backbone interact. energy: -1.024 local terms energy: -108.864252 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -22.160 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -239.987074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.987074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.987074 (E_RNA) where: Base-Base interactions energy: -132.439 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.518 local terms energy: -107.029940 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -10.598 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: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -140.554617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.554617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.554617 (E_RNA) where: Base-Base interactions energy: -69.289 where: short stacking energy: -53.115 Base-Backbone interact. energy: 5.104 local terms energy: -76.370309 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -2.167 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: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -186.431396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.431396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.431396 (E_RNA) where: Base-Base interactions energy: -91.798 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.246 local terms energy: -94.386754 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -491.342508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.342508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342508 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -129.991 Base-Backbone interact. energy: -1.028 local terms energy: -146.269781 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -453.105573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.105573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.105573 (E_RNA) where: Base-Base interactions energy: -308.354 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.132 local terms energy: -144.620209 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -428.967206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.967206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.967206 (E_RNA) where: Base-Base interactions energy: -293.923 where: short stacking energy: -125.299 Base-Backbone interact. energy: 0.074 local terms energy: -135.118025 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -431.968223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.968223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.968223 (E_RNA) where: Base-Base interactions energy: -299.978 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.155 local terms energy: -131.834568 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -429.475165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.475165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.475165 (E_RNA) where: Base-Base interactions energy: -284.449 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.138 local terms energy: -144.887456 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -400.276669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.276669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.276669 (E_RNA) where: Base-Base interactions energy: -270.851 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.008 local terms energy: -129.417199 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -317.778194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.778194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.778194 (E_RNA) where: Base-Base interactions energy: -205.459 where: short stacking energy: -104.536 Base-Backbone interact. energy: -0.639 local terms energy: -111.680626 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -152.408726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.408726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.408726 (E_RNA) where: Base-Base interactions energy: -61.269 where: short stacking energy: -57.556 Base-Backbone interact. energy: -0.107 local terms energy: -91.032597 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -217.525552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.525552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.525552 (E_RNA) where: Base-Base interactions energy: -118.402 where: short stacking energy: -58.657 Base-Backbone interact. energy: 2.182 local terms energy: -101.305896 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -141.071239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.071239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.071239 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -50.734 Base-Backbone interact. energy: -0.341 local terms energy: -78.086248 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: 8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -492.423358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.423358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.423358 (E_RNA) where: Base-Base interactions energy: -344.251 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.479 local terms energy: -147.693848 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -460.999067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.999067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.999067 (E_RNA) where: Base-Base interactions energy: -317.228 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.302 local terms energy: -143.469137 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -36.115 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: 314 Temperature: 1.000000 Total energy: -444.707596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.707596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.707596 (E_RNA) where: Base-Base interactions energy: -288.241 where: short stacking energy: -134.743 Base-Backbone interact. energy: -0.003 local terms energy: -156.463117 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -428.185861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.185861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.185861 (E_RNA) where: Base-Base interactions energy: -288.457 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.514 local terms energy: -139.214932 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -439.122336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.122336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.122336 (E_RNA) where: Base-Base interactions energy: -288.713 where: short stacking energy: -127.746 Base-Backbone interact. energy: -0.057 local terms energy: -150.352310 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -373.901787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.901787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.901787 (E_RNA) where: Base-Base interactions energy: -257.964 where: short stacking energy: -122.002 Base-Backbone interact. energy: -0.016 local terms energy: -115.921461 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -30.883 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -321.134877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.134877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.134877 (E_RNA) where: Base-Base interactions energy: -193.624 where: short stacking energy: -104.719 Base-Backbone interact. energy: 0.465 local terms energy: -127.975821 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -30.019 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: 314 Temperature: 1.250000 Total energy: -144.847772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.847772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.847772 (E_RNA) where: Base-Base interactions energy: -49.004 where: short stacking energy: -48.411 Base-Backbone interact. energy: -0.032 local terms energy: -95.811628 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -16.647 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: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -239.108142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.108142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.108142 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -72.619 Base-Backbone interact. energy: -0.586 local terms energy: -86.538801 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -11.803 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -121.339027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.339027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.339027 (E_RNA) where: Base-Base interactions energy: -44.147 where: short stacking energy: -44.147 Base-Backbone interact. energy: -0.320 local terms energy: -76.871416 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -490.075103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.075103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.075103 (E_RNA) where: Base-Base interactions energy: -346.311 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.733 local terms energy: -143.030908 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -40.753 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -465.186491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.186491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.186491 (E_RNA) where: Base-Base interactions energy: -316.757 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.162 local terms energy: -148.267458 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -438.236371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.236371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236371 (E_RNA) where: Base-Base interactions energy: -295.829 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.094 local terms energy: -142.313212 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -428.628583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.628583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.628583 (E_RNA) where: Base-Base interactions energy: -277.810 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.220 local terms energy: -150.598954 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -418.418874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.418874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.418874 (E_RNA) where: Base-Base interactions energy: -282.250 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.007 local terms energy: -136.162194 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -297.175813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.175813 (E_RNA) where: Base-Base interactions energy: -199.284 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.665 local terms energy: -97.227039 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -16.680 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -368.226771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.226771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.226771 (E_RNA) where: Base-Base interactions energy: -256.795 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.359 local terms energy: -111.072934 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -298.528975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.528975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.528975 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -85.339 Base-Backbone interact. energy: 2.235 local terms energy: -104.033725 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -132.131042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.131042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.131042 (E_RNA) where: Base-Base interactions energy: -48.896 where: short stacking energy: -40.050 Base-Backbone interact. energy: -0.286 local terms energy: -82.948683 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -13.603 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -129.316286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.316286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.316286 (E_RNA) where: Base-Base interactions energy: -44.923 where: short stacking energy: -45.023 Base-Backbone interact. energy: 0.354 local terms energy: -84.747730 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: 2.940 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -499.141594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.141594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.141594 (E_RNA) where: Base-Base interactions energy: -344.609 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.942 local terms energy: -153.590766 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.403 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -460.624529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.624529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.624529 (E_RNA) where: Base-Base interactions energy: -317.713 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.607 local terms energy: -142.304361 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -43.379 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -447.108589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.108589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.108589 (E_RNA) where: Base-Base interactions energy: -303.774 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.051 local terms energy: -143.283858 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -43.267 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -418.819808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.819808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.819808 (E_RNA) where: Base-Base interactions energy: -282.450 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.301 local terms energy: -136.069694 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -33.384 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -427.721526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.721526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.721526 (E_RNA) where: Base-Base interactions energy: -287.845 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.085 local terms energy: -139.791760 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -302.901455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.901455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.901455 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -93.117 Base-Backbone interact. energy: -1.010 local terms energy: -111.368898 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -22.260 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -385.678604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.678604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.678604 (E_RNA) where: Base-Base interactions energy: -268.577 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.996 local terms energy: -116.105717 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -327.033321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.033321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.033321 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -96.665 Base-Backbone interact. energy: -0.159 local terms energy: -110.421202 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -30.460 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: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -142.333984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.333984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.333984 (E_RNA) where: Base-Base interactions energy: -59.405 where: short stacking energy: -45.891 Base-Backbone interact. energy: -0.832 local terms energy: -82.096137 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -134.093151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.093151 (E_RNA) where: Base-Base interactions energy: -43.722 where: short stacking energy: -42.463 Base-Backbone interact. energy: -0.592 local terms energy: -89.778888 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -15.160 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -490.215311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.215311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.215311 (E_RNA) where: Base-Base interactions energy: -340.933 where: short stacking energy: -127.530 Base-Backbone interact. energy: -0.877 local terms energy: -148.404545 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -453.018194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.018194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.018194 (E_RNA) where: Base-Base interactions energy: -305.697 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.033 local terms energy: -147.288058 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -442.237541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.237541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.237541 (E_RNA) where: Base-Base interactions energy: -302.588 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.177 local terms energy: -139.472123 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -411.599868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.599868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.599868 (E_RNA) where: Base-Base interactions energy: -286.715 where: short stacking energy: -124.386 Base-Backbone interact. energy: 1.125 local terms energy: -126.010456 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -405.425645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.425645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.425645 (E_RNA) where: Base-Base interactions energy: -278.269 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.230 local terms energy: -126.926413 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -34.121 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -408.773106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.773106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.773106 (E_RNA) where: Base-Base interactions energy: -273.373 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.109 local terms energy: -135.291481 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.721 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -306.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.568578 (E_RNA) where: Base-Base interactions energy: -188.241 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.412 local terms energy: -117.915576 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -349.358648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.358648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.358648 (E_RNA) where: Base-Base interactions energy: -241.131 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.259 local terms energy: -107.968175 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -128.099444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.099444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.099444 (E_RNA) where: Base-Base interactions energy: -44.600 where: short stacking energy: -38.312 Base-Backbone interact. energy: -0.351 local terms energy: -83.148387 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -127.198434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.198434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.198434 (E_RNA) where: Base-Base interactions energy: -41.877 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.442 local terms energy: -84.879424 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -490.302621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.302621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.302621 (E_RNA) where: Base-Base interactions energy: -347.449 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.828 local terms energy: -142.026244 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.097 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -457.355439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.355439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.355439 (E_RNA) where: Base-Base interactions energy: -307.031 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.002 local terms energy: -150.322678 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.895 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -443.734352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.734352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.734352 (E_RNA) where: Base-Base interactions energy: -291.938 where: short stacking energy: -134.453 Base-Backbone interact. energy: 0.097 local terms energy: -151.893030 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.122 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -434.482530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.482530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.482530 (E_RNA) where: Base-Base interactions energy: -293.701 where: short stacking energy: -140.241 Base-Backbone interact. energy: -0.207 local terms energy: -140.574962 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -422.558989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.558989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.558989 (E_RNA) where: Base-Base interactions energy: -278.317 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.002 local terms energy: -144.240158 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -40.167 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: 318 Temperature: 1.150000 Total energy: -389.792046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.792046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.792046 (E_RNA) where: Base-Base interactions energy: -264.758 where: short stacking energy: -123.840 Base-Backbone interact. energy: -0.035 local terms energy: -124.998640 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -331.761703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.761703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.761703 (E_RNA) where: Base-Base interactions energy: -218.750 where: short stacking energy: -112.134 Base-Backbone interact. energy: -0.390 local terms energy: -112.621750 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -24.413 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: 318 Temperature: 1.250000 Total energy: -308.385269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.385269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.385269 (E_RNA) where: Base-Base interactions energy: -207.280 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.794 local terms energy: -100.311264 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -17.585 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -150.213796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.213796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.213796 (E_RNA) where: Base-Base interactions energy: -53.619 where: short stacking energy: -43.600 Base-Backbone interact. energy: 0.033 local terms energy: -96.627963 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -13.759 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -132.513481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.513481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.513481 (E_RNA) where: Base-Base interactions energy: -55.969 where: short stacking energy: -50.936 Base-Backbone interact. energy: -0.426 local terms energy: -76.118534 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -492.599094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599094 (E_RNA) where: Base-Base interactions energy: -343.616 where: short stacking energy: -134.147 Base-Backbone interact. energy: 0.241 local terms energy: -149.224577 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -40.528 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -442.388820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.388820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.388820 (E_RNA) where: Base-Base interactions energy: -295.685 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.213 local terms energy: -146.491243 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -430.749709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.749709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.749709 (E_RNA) where: Base-Base interactions energy: -289.040 where: short stacking energy: -128.913 Base-Backbone interact. energy: -0.729 local terms energy: -140.981396 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -38.628 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -438.065760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.065760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.065760 (E_RNA) where: Base-Base interactions energy: -298.265 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.055 local terms energy: -139.745981 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -436.109569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.109569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.109569 (E_RNA) where: Base-Base interactions energy: -293.257 where: short stacking energy: -129.274 Base-Backbone interact. energy: -0.315 local terms energy: -142.538079 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -40.962 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -378.902513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.902513 (E_RNA) where: Base-Base interactions energy: -247.016 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.096 local terms energy: -131.790859 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -359.445438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.445438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.445438 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -105.177 Base-Backbone interact. energy: 0.465 local terms energy: -118.832936 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -28.981 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: 319 Temperature: 1.250000 Total energy: -314.487214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.487214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.487214 (E_RNA) where: Base-Base interactions energy: -202.398 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.589 local terms energy: -111.500228 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -149.378845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.378845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.378845 (E_RNA) where: Base-Base interactions energy: -62.313 where: short stacking energy: -51.562 Base-Backbone interact. energy: -0.276 local terms energy: -86.789960 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -123.686429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.686429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.686429 (E_RNA) where: Base-Base interactions energy: -35.518 where: short stacking energy: -27.113 Base-Backbone interact. energy: 2.060 local terms energy: -90.228180 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -5.587 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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -482.968859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.968859 (E_RNA) where: Base-Base interactions energy: -335.130 where: short stacking energy: -133.250 Base-Backbone interact. energy: -0.308 local terms energy: -147.531084 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -38.607 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: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -453.902721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.902721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.902721 (E_RNA) where: Base-Base interactions energy: -309.556 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.315 local terms energy: -144.031569 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -431.933610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.933610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.933610 (E_RNA) where: Base-Base interactions energy: -296.212 where: short stacking energy: -135.807 Base-Backbone interact. energy: 0.101 local terms energy: -135.823321 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -34.136 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: 320 Temperature: 1.050000 Total energy: -427.499310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.499310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.499310 (E_RNA) where: Base-Base interactions energy: -293.290 where: short stacking energy: -126.011 Base-Backbone interact. energy: -0.075 local terms energy: -134.134225 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -415.680269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.680269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.680269 (E_RNA) where: Base-Base interactions energy: -276.870 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.160 local terms energy: -138.650264 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -426.467726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.467726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.467726 (E_RNA) where: Base-Base interactions energy: -291.016 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.629 local terms energy: -134.822464 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -38.158 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -357.525059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.525059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.525059 (E_RNA) where: Base-Base interactions energy: -243.263 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.465 local terms energy: -113.796657 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -23.603 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -317.537546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.537546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.537546 (E_RNA) where: Base-Base interactions energy: -205.854 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.238 local terms energy: -111.444764 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -23.235 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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -141.752189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.752189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.752189 (E_RNA) where: Base-Base interactions energy: -47.561 where: short stacking energy: -44.160 Base-Backbone interact. energy: -0.272 local terms energy: -93.919007 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -138.534363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.534363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.534363 (E_RNA) where: Base-Base interactions energy: -44.942 where: short stacking energy: -44.438 Base-Backbone interact. energy: -0.360 local terms energy: -93.233315 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -5.090 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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -487.627690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.627690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.627690 (E_RNA) where: Base-Base interactions energy: -341.159 where: short stacking energy: -133.689 Base-Backbone interact. energy: 0.239 local terms energy: -146.708252 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -429.607909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.607909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.607909 (E_RNA) where: Base-Base interactions energy: -294.539 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.571 local terms energy: -134.498192 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -447.531369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.531369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.531369 (E_RNA) where: Base-Base interactions energy: -304.266 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.202 local terms energy: -143.062745 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.751 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -438.259340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.259340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.259340 (E_RNA) where: Base-Base interactions energy: -300.424 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.086 local terms energy: -137.749784 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -41.530 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -418.076565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.076565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.076565 (E_RNA) where: Base-Base interactions energy: -285.840 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.980 local terms energy: -131.256905 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.944 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -408.382565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.382565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.382565 (E_RNA) where: Base-Base interactions energy: -274.758 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.598 local terms energy: -133.027421 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -39.158 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -353.181518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.181518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.181518 (E_RNA) where: Base-Base interactions energy: -247.665 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.149 local terms energy: -105.367404 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -27.334 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: 321 Temperature: 1.250000 Total energy: -272.361672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.361672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.361672 (E_RNA) where: Base-Base interactions energy: -186.639 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.024 local terms energy: -85.698660 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -9.434 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -157.602074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.602074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.602074 (E_RNA) where: Base-Base interactions energy: -60.792 where: short stacking energy: -60.644 Base-Backbone interact. energy: -1.101 local terms energy: -95.709421 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -18.504 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: 321 Temperature: 1.350000 Total energy: -126.222457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.222457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.222457 (E_RNA) where: Base-Base interactions energy: -40.867 where: short stacking energy: -38.579 Base-Backbone interact. energy: 0.785 local terms energy: -86.140298 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: 0.741 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -492.488445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.488445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488445 (E_RNA) where: Base-Base interactions energy: -347.357 where: short stacking energy: -137.205 Base-Backbone interact. energy: 1.332 local terms energy: -146.463364 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -439.977144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.977144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.977144 (E_RNA) where: Base-Base interactions energy: -289.330 where: short stacking energy: -127.621 Base-Backbone interact. energy: -0.086 local terms energy: -150.561097 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -448.133272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.133272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.133272 (E_RNA) where: Base-Base interactions energy: -310.522 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.214 local terms energy: -137.397383 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -436.080075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.080075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.080075 (E_RNA) where: Base-Base interactions energy: -302.255 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.026 local terms energy: -133.798426 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.362 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -411.745085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.745085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.745085 (E_RNA) where: Base-Base interactions energy: -279.883 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.230 local terms energy: -131.632154 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -409.467873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.467873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.467873 (E_RNA) where: Base-Base interactions energy: -270.803 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.368 local terms energy: -138.296772 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -369.319028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.319028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.319028 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -112.774 Base-Backbone interact. energy: 1.147 local terms energy: -129.886059 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -213.365400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.365400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.365400 (E_RNA) where: Base-Base interactions energy: -120.907 where: short stacking energy: -62.350 Base-Backbone interact. energy: -0.595 local terms energy: -91.862937 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -133.205294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.205294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.205294 (E_RNA) where: Base-Base interactions energy: -48.554 where: short stacking energy: -46.811 Base-Backbone interact. energy: -0.240 local terms energy: -84.411043 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -149.298888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.298888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.298888 (E_RNA) where: Base-Base interactions energy: -63.649 where: short stacking energy: -53.487 Base-Backbone interact. energy: -0.950 local terms energy: -84.699897 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -13.539 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -495.532342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.532342 (E_RNA) where: Base-Base interactions energy: -344.565 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.001 local terms energy: -150.965900 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -448.951202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.951202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.951202 (E_RNA) where: Base-Base interactions energy: -301.483 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.114 local terms energy: -147.355010 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -431.379091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.379091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.379091 (E_RNA) where: Base-Base interactions energy: -291.774 where: short stacking energy: -138.554 Base-Backbone interact. energy: -1.480 local terms energy: -138.125102 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.189 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -425.726634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.726634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.726634 (E_RNA) where: Base-Base interactions energy: -290.448 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.510 local terms energy: -134.768927 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -419.969182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.969182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.969182 (E_RNA) where: Base-Base interactions energy: -281.839 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.148 local terms energy: -137.982412 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -40.648 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -398.782093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.782093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.782093 (E_RNA) where: Base-Base interactions energy: -266.706 where: short stacking energy: -101.672 Base-Backbone interact. energy: -1.169 local terms energy: -130.907162 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -389.454503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.454503 (E_RNA) where: Base-Base interactions energy: -269.191 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.052 local terms energy: -120.211165 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -224.082805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.082805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.082805 (E_RNA) where: Base-Base interactions energy: -135.447 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.180 local terms energy: -88.455897 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -13.144 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -146.100111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.100111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.100111 (E_RNA) where: Base-Base interactions energy: -53.295 where: short stacking energy: -45.750 Base-Backbone interact. energy: -0.516 local terms energy: -92.288622 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.472 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: 323 Temperature: 1.350000 Total energy: -134.137859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.137859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.137859 (E_RNA) where: Base-Base interactions energy: -52.964 where: short stacking energy: -52.964 Base-Backbone interact. energy: 1.356 local terms energy: -82.529867 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -475.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495722 (E_RNA) where: Base-Base interactions energy: -339.971 where: short stacking energy: -132.797 Base-Backbone interact. energy: -1.819 local terms energy: -133.705669 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -457.023053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.023053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.023053 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -140.136 Base-Backbone interact. energy: 0.672 local terms energy: -138.250941 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -39.828 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -445.162942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.162942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.162942 (E_RNA) where: Base-Base interactions energy: -297.092 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.093 local terms energy: -147.978664 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -45.956 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -415.386630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.386630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.386630 (E_RNA) where: Base-Base interactions energy: -282.076 where: short stacking energy: -125.508 Base-Backbone interact. energy: -0.423 local terms energy: -132.887245 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -418.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.254672 (E_RNA) where: Base-Base interactions energy: -279.436 where: short stacking energy: -124.558 Base-Backbone interact. energy: -1.475 local terms energy: -137.343670 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -430.163776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.163776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.163776 (E_RNA) where: Base-Base interactions energy: -290.925 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.272 local terms energy: -138.967186 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -376.824627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.824627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.824627 (E_RNA) where: Base-Base interactions energy: -255.159 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.565 local terms energy: -121.100629 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -238.436704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.436704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436704 (E_RNA) where: Base-Base interactions energy: -143.603 where: short stacking energy: -78.039 Base-Backbone interact. energy: -0.234 local terms energy: -94.599532 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -3.965 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -124.948051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.948051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.948051 (E_RNA) where: Base-Base interactions energy: -36.557 where: short stacking energy: -33.087 Base-Backbone interact. energy: -0.499 local terms energy: -87.892798 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: 0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -122.185943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.185943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.185943 (E_RNA) where: Base-Base interactions energy: -36.103 where: short stacking energy: -32.875 Base-Backbone interact. energy: 0.034 local terms energy: -86.117335 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: 1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -489.374332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.374332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.374332 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.654 local terms energy: -139.790510 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -454.005043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.005043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.005043 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.070 local terms energy: -145.234923 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -38.289 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -449.123120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.123120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.123120 (E_RNA) where: Base-Base interactions energy: -298.168 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.080 local terms energy: -150.875276 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.701 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -426.000199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.000199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.000199 (E_RNA) where: Base-Base interactions energy: -281.469 where: short stacking energy: -115.296 Base-Backbone interact. energy: 4.416 local terms energy: -148.947180 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -397.340996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.340996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.340996 (E_RNA) where: Base-Base interactions energy: -269.863 where: short stacking energy: -122.955 Base-Backbone interact. energy: -0.530 local terms energy: -126.947406 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -413.869517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.869517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.869517 (E_RNA) where: Base-Base interactions energy: -283.102 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.204 local terms energy: -130.564099 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -40.323 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -359.749503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.749503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749503 (E_RNA) where: Base-Base interactions energy: -251.555 where: short stacking energy: -120.102 Base-Backbone interact. energy: 0.358 local terms energy: -108.552339 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -27.711 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: 325 Temperature: 1.250000 Total energy: -244.443254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.443254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.443254 (E_RNA) where: Base-Base interactions energy: -137.255 where: short stacking energy: -64.466 Base-Backbone interact. energy: -0.600 local terms energy: -106.588259 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -19.597 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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -179.925255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.925255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.925255 (E_RNA) where: Base-Base interactions energy: -88.848 where: short stacking energy: -63.329 Base-Backbone interact. energy: 0.120 local terms energy: -91.197683 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -139.247107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.247107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.247107 (E_RNA) where: Base-Base interactions energy: -56.979 where: short stacking energy: -47.102 Base-Backbone interact. energy: 0.031 local terms energy: -82.299168 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -483.799436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.799436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.799436 (E_RNA) where: Base-Base interactions energy: -338.653 where: short stacking energy: -137.071 Base-Backbone interact. energy: 4.118 local terms energy: -149.265428 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -38.363 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -445.595967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.595967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.595967 (E_RNA) where: Base-Base interactions energy: -297.323 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.027 local terms energy: -148.245921 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -44.631 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -448.919872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919872 (E_RNA) where: Base-Base interactions energy: -295.233 where: short stacking energy: -145.094 Base-Backbone interact. energy: 0.907 local terms energy: -154.593884 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -439.833155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.833155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.833155 (E_RNA) where: Base-Base interactions energy: -299.787 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.020 local terms energy: -140.025880 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -40.644 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -419.098846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.098846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.098846 (E_RNA) where: Base-Base interactions energy: -286.231 where: short stacking energy: -122.163 Base-Backbone interact. energy: 1.140 local terms energy: -134.008387 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.142 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -375.150341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.150341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.150341 (E_RNA) where: Base-Base interactions energy: -248.388 where: short stacking energy: -108.738 Base-Backbone interact. energy: -0.323 local terms energy: -126.439148 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -370.822545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.822545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.822545 (E_RNA) where: Base-Base interactions energy: -253.667 where: short stacking energy: -107.897 Base-Backbone interact. energy: 1.418 local terms energy: -118.573352 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -225.256745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.256745 (E_RNA) where: Base-Base interactions energy: -124.831 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.283 local terms energy: -100.142469 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -12.364 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: 326 Temperature: 1.300000 Total energy: -146.474782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.474782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.474782 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -35.356 Base-Backbone interact. energy: -0.366 local terms energy: -88.215987 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -175.637398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.637398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.637398 (E_RNA) where: Base-Base interactions energy: -89.145 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.611 local terms energy: -85.881116 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -22.894 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -476.288333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.288333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.288333 (E_RNA) where: Base-Base interactions energy: -333.569 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.026 local terms energy: -142.693298 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -456.575616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.575616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.575616 (E_RNA) where: Base-Base interactions energy: -305.086 where: short stacking energy: -142.958 Base-Backbone interact. energy: 0.139 local terms energy: -151.628860 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -26.367 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: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -427.946974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.946974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.946974 (E_RNA) where: Base-Base interactions energy: -286.160 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.297 local terms energy: -141.490002 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -421.720172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.720172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.720172 (E_RNA) where: Base-Base interactions energy: -293.700 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.136 local terms energy: -127.884686 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -434.442773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.442773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.442773 (E_RNA) where: Base-Base interactions energy: -289.702 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.052 local terms energy: -144.689055 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -44.688 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -382.541575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.541575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.541575 (E_RNA) where: Base-Base interactions energy: -251.238 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.202 local terms energy: -131.101216 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -374.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.458276 (E_RNA) where: Base-Base interactions energy: -257.042 where: short stacking energy: -112.147 Base-Backbone interact. energy: 0.538 local terms energy: -117.954424 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -217.354393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.354393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.354393 (E_RNA) where: Base-Base interactions energy: -110.756 where: short stacking energy: -73.583 Base-Backbone interact. energy: 0.018 local terms energy: -106.616352 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -17.109 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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -128.924509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.924509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.924509 (E_RNA) where: Base-Base interactions energy: -53.549 where: short stacking energy: -47.372 Base-Backbone interact. energy: 5.869 local terms energy: -81.245136 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.046 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -187.544520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.544520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.544520 (E_RNA) where: Base-Base interactions energy: -100.883 where: short stacking energy: -69.662 Base-Backbone interact. energy: -0.191 local terms energy: -86.469764 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -463.600185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.600185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.600185 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.174 local terms energy: -147.284498 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -45.026 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -462.655476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.655476 (E_RNA) where: Base-Base interactions energy: -322.578 where: short stacking energy: -129.321 Base-Backbone interact. energy: -0.186 local terms energy: -139.892113 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -453.153734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.153734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.153734 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -134.094 Base-Backbone interact. energy: 0.151 local terms energy: -150.787746 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -428.452675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.452675 (E_RNA) where: Base-Base interactions energy: -282.947 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.008 local terms energy: -145.497575 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.506 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -396.766046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.766046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.766046 (E_RNA) where: Base-Base interactions energy: -263.588 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.532 local terms energy: -132.647008 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -404.532525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.532525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.532525 (E_RNA) where: Base-Base interactions energy: -270.221 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.034 local terms energy: -134.277394 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -354.562238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.562238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.562238 (E_RNA) where: Base-Base interactions energy: -241.524 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.862 local terms energy: -112.176577 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -202.811152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.811152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.811152 (E_RNA) where: Base-Base interactions energy: -118.391 where: short stacking energy: -77.415 Base-Backbone interact. energy: -0.544 local terms energy: -83.875930 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -11.208 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -206.032364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.032364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.032364 (E_RNA) where: Base-Base interactions energy: -120.071 where: short stacking energy: -68.951 Base-Backbone interact. energy: 0.748 local terms energy: -86.709617 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -139.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.032259 (E_RNA) where: Base-Base interactions energy: -53.789 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.209 local terms energy: -85.034329 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -2.454 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -458.031744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.031744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.031744 (E_RNA) where: Base-Base interactions energy: -299.666 where: short stacking energy: -136.773 Base-Backbone interact. energy: -0.255 local terms energy: -158.110622 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -470.016035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.016035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.016035 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.004 local terms energy: -150.060107 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -45.136 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -450.232748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.232748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.232748 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -127.579 Base-Backbone interact. energy: 1.352 local terms energy: -134.414251 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -415.402493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.402493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.402493 (E_RNA) where: Base-Base interactions energy: -277.699 where: short stacking energy: -123.475 Base-Backbone interact. energy: -0.014 local terms energy: -137.689121 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -23.357 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -398.899461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.899461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.899461 (E_RNA) where: Base-Base interactions energy: -268.487 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.445 local terms energy: -129.967510 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -409.387397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.387397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.387397 (E_RNA) where: Base-Base interactions energy: -272.935 where: short stacking energy: -119.903 Base-Backbone interact. energy: -0.023 local terms energy: -136.428908 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -353.059105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.059105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.059105 (E_RNA) where: Base-Base interactions energy: -241.877 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.417 local terms energy: -110.765477 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -190.240921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.240921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.240921 (E_RNA) where: Base-Base interactions energy: -100.991 where: short stacking energy: -65.978 Base-Backbone interact. energy: -0.406 local terms energy: -88.843626 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -10.931 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: 329 Temperature: 1.300000 Total energy: -159.868107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.868107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.868107 (E_RNA) where: Base-Base interactions energy: -79.413 where: short stacking energy: -56.509 Base-Backbone interact. energy: 2.104 local terms energy: -82.559049 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -132.099459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.099459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.099459 (E_RNA) where: Base-Base interactions energy: -37.543 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.015 local terms energy: -94.541840 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -455.043146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.043146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.043146 (E_RNA) where: Base-Base interactions energy: -313.186 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.126 local terms energy: -141.731544 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -441.927512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.927512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.927512 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -130.983 Base-Backbone interact. energy: -0.110 local terms energy: -143.627413 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -482.336147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.336147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336147 (E_RNA) where: Base-Base interactions energy: -339.061 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.678 local terms energy: -142.596808 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -398.833766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.833766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.833766 (E_RNA) where: Base-Base interactions energy: -274.174 where: short stacking energy: -112.342 Base-Backbone interact. energy: -0.680 local terms energy: -123.979642 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -436.416952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.416952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.416952 (E_RNA) where: Base-Base interactions energy: -292.360 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.107 local terms energy: -143.950063 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -402.788584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.788584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.788584 (E_RNA) where: Base-Base interactions energy: -285.833 where: short stacking energy: -127.758 Base-Backbone interact. energy: -0.485 local terms energy: -116.470999 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -31.314 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: 330 Temperature: 1.200000 Total energy: -365.657458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.657458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.657458 (E_RNA) where: Base-Base interactions energy: -246.984 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.649 local terms energy: -118.023989 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -18.339 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: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -195.111639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.111639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.111639 (E_RNA) where: Base-Base interactions energy: -89.911 where: short stacking energy: -50.868 Base-Backbone interact. energy: -1.292 local terms energy: -103.908541 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -134.712993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.712993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.712993 (E_RNA) where: Base-Base interactions energy: -53.002 where: short stacking energy: -51.317 Base-Backbone interact. energy: 0.663 local terms energy: -82.374062 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -140.203638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.203638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.203638 (E_RNA) where: Base-Base interactions energy: -64.409 where: short stacking energy: -45.767 Base-Backbone interact. energy: -1.113 local terms energy: -74.681482 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -460.180517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.180517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.180517 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.239 local terms energy: -147.434933 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.838 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: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -480.982682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.982682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.982682 (E_RNA) where: Base-Base interactions energy: -336.405 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.446 local terms energy: -144.131703 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -36.462 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -445.895198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.895198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895198 (E_RNA) where: Base-Base interactions energy: -306.391 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.512 local terms energy: -138.991906 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -17.667 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -439.040555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.040555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.040555 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.060 local terms energy: -144.216398 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -406.065820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.065820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.065820 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.200 local terms energy: -138.642643 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -409.472692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.472692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.472692 (E_RNA) where: Base-Base interactions energy: -284.761 where: short stacking energy: -127.654 Base-Backbone interact. energy: -0.416 local terms energy: -124.296161 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -349.482406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.482406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.482406 (E_RNA) where: Base-Base interactions energy: -229.006 where: short stacking energy: -95.651 Base-Backbone interact. energy: -0.356 local terms energy: -120.120562 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -156.077124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.077124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.077124 (E_RNA) where: Base-Base interactions energy: -68.192 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.213 local terms energy: -87.672343 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -193.722374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.722374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.722374 (E_RNA) where: Base-Base interactions energy: -99.177 where: short stacking energy: -65.285 Base-Backbone interact. energy: -0.298 local terms energy: -94.247790 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -128.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.746611 (E_RNA) where: Base-Base interactions energy: -49.169 where: short stacking energy: -39.782 Base-Backbone interact. energy: -1.121 local terms energy: -78.457050 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -1.101 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: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -485.147763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.147763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.147763 (E_RNA) where: Base-Base interactions energy: -336.484 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.785 local terms energy: -147.879323 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -39.010 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -458.186437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.186437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.186437 (E_RNA) where: Base-Base interactions energy: -307.460 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.012 local terms energy: -150.714240 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -444.532628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.532628 (E_RNA) where: Base-Base interactions energy: -309.293 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.004 local terms energy: -135.235627 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -39.599 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -445.284513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.284513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.284513 (E_RNA) where: Base-Base interactions energy: -305.563 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.498 local terms energy: -139.223623 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -43.893 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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -409.893444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.893444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.893444 (E_RNA) where: Base-Base interactions energy: -278.339 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.250 local terms energy: -131.305091 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -388.939725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.939725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.939725 (E_RNA) where: Base-Base interactions energy: -261.372 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.354 local terms energy: -127.213504 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -332.990608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.990608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.990608 (E_RNA) where: Base-Base interactions energy: -215.075 where: short stacking energy: -92.379 Base-Backbone interact. energy: 0.169 local terms energy: -118.085011 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.685 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -147.410183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.410183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.410183 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.117 local terms energy: -95.856447 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -133.542919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.542919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.542919 (E_RNA) where: Base-Base interactions energy: -39.425 where: short stacking energy: -25.273 Base-Backbone interact. energy: 0.391 local terms energy: -94.508890 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: 4.809 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -128.870181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.870181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.870181 (E_RNA) where: Base-Base interactions energy: -42.737 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.110 local terms energy: -86.023410 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: 0.595 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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -484.564697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.564697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.564697 (E_RNA) where: Base-Base interactions energy: -337.125 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.838 local terms energy: -146.601797 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -42.097 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -449.631491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.631491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.631491 (E_RNA) where: Base-Base interactions energy: -301.085 where: short stacking energy: -143.992 Base-Backbone interact. energy: -0.196 local terms energy: -148.349825 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -433.511539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.511539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.511539 (E_RNA) where: Base-Base interactions energy: -280.054 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.930 local terms energy: -152.528471 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -423.518863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.518863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.518863 (E_RNA) where: Base-Base interactions energy: -294.667 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.760 local terms energy: -128.091329 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -412.590350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.590350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.590350 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -124.542 Base-Backbone interact. energy: -0.871 local terms energy: -138.946915 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -382.890530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.890530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.890530 (E_RNA) where: Base-Base interactions energy: -260.664 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.682 local terms energy: -121.545064 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -36.527 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -329.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524515 (E_RNA) where: Base-Base interactions energy: -228.132 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.279 local terms energy: -101.113551 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -23.960 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: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -149.500431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.500431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.500431 (E_RNA) where: Base-Base interactions energy: -69.976 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.344 local terms energy: -79.180565 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.367 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -135.564851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.564851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.564851 (E_RNA) where: Base-Base interactions energy: -52.525 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.235 local terms energy: -82.805397 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -135.706115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.706115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.706115 (E_RNA) where: Base-Base interactions energy: -51.694 where: short stacking energy: -43.950 Base-Backbone interact. energy: -0.560 local terms energy: -83.452710 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -457.517100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.517100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517100 (E_RNA) where: Base-Base interactions energy: -306.857 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.006 local terms energy: -150.654170 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -465.496299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.496299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.496299 (E_RNA) where: Base-Base interactions energy: -331.246 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.588 local terms energy: -133.662288 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -35.948 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -454.679766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.679766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.679766 (E_RNA) where: Base-Base interactions energy: -302.347 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.031 local terms energy: -152.301752 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -410.538713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.538713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.538713 (E_RNA) where: Base-Base interactions energy: -282.373 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.522 local terms energy: -127.643467 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -42.296 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -397.819620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.819620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.819620 (E_RNA) where: Base-Base interactions energy: -271.799 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.548 local terms energy: -125.473362 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -414.603213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.603213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.603213 (E_RNA) where: Base-Base interactions energy: -279.877 where: short stacking energy: -118.206 Base-Backbone interact. energy: -1.085 local terms energy: -133.640679 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -33.306 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -342.648339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.648339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.648339 (E_RNA) where: Base-Base interactions energy: -234.536 where: short stacking energy: -112.367 Base-Backbone interact. energy: 0.566 local terms energy: -108.678111 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -29.761 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -142.534115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.534115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.534115 (E_RNA) where: Base-Base interactions energy: -31.630 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.416 local terms energy: -110.487741 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.913 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -150.603935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.603935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.603935 (E_RNA) where: Base-Base interactions energy: -63.413 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.739 local terms energy: -86.452037 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 1.587 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -126.342442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.342442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.342442 (E_RNA) where: Base-Base interactions energy: -44.270 where: short stacking energy: -33.451 Base-Backbone interact. energy: 0.576 local terms energy: -82.648967 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -461.653536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.653536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.653536 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.065 local terms energy: -147.139256 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -22.590 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -453.848697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.848697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.848697 (E_RNA) where: Base-Base interactions energy: -303.919 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.047 local terms energy: -149.882781 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -41.096 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: 335 Temperature: 1.000000 Total energy: -463.737842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.737842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737842 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -130.585 Base-Backbone interact. energy: -0.626 local terms energy: -134.726798 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -425.204420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.204420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.204420 (E_RNA) where: Base-Base interactions energy: -289.091 where: short stacking energy: -118.777 Base-Backbone interact. energy: 0.409 local terms energy: -136.522098 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -420.334277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.334277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.334277 (E_RNA) where: Base-Base interactions energy: -287.541 where: short stacking energy: -126.659 Base-Backbone interact. energy: -0.218 local terms energy: -132.575250 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -410.083278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.083278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.083278 (E_RNA) where: Base-Base interactions energy: -276.308 where: short stacking energy: -127.134 Base-Backbone interact. energy: -0.012 local terms energy: -133.763110 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -336.611636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.611636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.611636 (E_RNA) where: Base-Base interactions energy: -224.399 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.476 local terms energy: -111.737214 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -173.794726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.794726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.794726 (E_RNA) where: Base-Base interactions energy: -79.605 where: short stacking energy: -60.342 Base-Backbone interact. energy: 0.735 local terms energy: -94.924647 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -10.157 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: 335 Temperature: 1.300000 Total energy: -143.434493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.434493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.434493 (E_RNA) where: Base-Base interactions energy: -63.637 where: short stacking energy: -57.620 Base-Backbone interact. energy: 1.144 local terms energy: -80.941477 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -181.474275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.474275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.474275 (E_RNA) where: Base-Base interactions energy: -95.742 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.202 local terms energy: -85.530809 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -0.160 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -462.199672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.199672 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.044 local terms energy: -156.322261 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -460.822637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.822637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.822637 (E_RNA) where: Base-Base interactions energy: -308.484 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.533 local terms energy: -151.805985 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -41.793 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: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -433.856827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.856827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.856827 (E_RNA) where: Base-Base interactions energy: -292.223 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.107 local terms energy: -141.527242 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -462.132530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.132530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.132530 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.401 local terms energy: -142.115012 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -411.205739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.205739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.205739 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.178 local terms energy: -140.076514 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -33.846 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -408.692992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.692992 (E_RNA) where: Base-Base interactions energy: -274.601 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.019 local terms energy: -134.073473 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -348.848930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.848930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.848930 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -110.179 Base-Backbone interact. energy: 0.933 local terms energy: -110.189713 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -19.996 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -162.474870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.474870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.474870 (E_RNA) where: Base-Base interactions energy: -59.917 where: short stacking energy: -58.847 Base-Backbone interact. energy: 0.399 local terms energy: -102.957022 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -13.014 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -140.087387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.087387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.087387 (E_RNA) where: Base-Base interactions energy: -54.238 where: short stacking energy: -54.238 Base-Backbone interact. energy: -0.211 local terms energy: -85.638181 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -141.187063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.187063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.187063 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -54.289 Base-Backbone interact. energy: -0.793 local terms energy: -86.545295 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -455.574882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.574882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.574882 (E_RNA) where: Base-Base interactions energy: -301.860 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.427 local terms energy: -153.287927 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -38.191 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -450.771186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.771186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.771186 (E_RNA) where: Base-Base interactions energy: -298.943 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.145 local terms energy: -151.682483 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -24.098 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -443.633855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.633855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633855 (E_RNA) where: Base-Base interactions energy: -294.224 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.356 local terms energy: -149.053065 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -427.250577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.250577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.250577 (E_RNA) where: Base-Base interactions energy: -287.507 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.080 local terms energy: -139.664273 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -39.782 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -447.590969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.590969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.590969 (E_RNA) where: Base-Base interactions energy: -320.094 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.351 local terms energy: -127.145759 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -407.822800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.822800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.822800 (E_RNA) where: Base-Base interactions energy: -270.436 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.011 local terms energy: -137.376347 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -44.257 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -368.675564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.675564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.675564 (E_RNA) where: Base-Base interactions energy: -248.792 where: short stacking energy: -116.694 Base-Backbone interact. energy: -1.475 local terms energy: -118.408732 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -156.985736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.985736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.985736 (E_RNA) where: Base-Base interactions energy: -68.824 where: short stacking energy: -60.603 Base-Backbone interact. energy: -0.977 local terms energy: -87.184477 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -12.852 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -140.158125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.158125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.158125 (E_RNA) where: Base-Base interactions energy: -52.980 where: short stacking energy: -50.146 Base-Backbone interact. energy: -0.595 local terms energy: -86.582496 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -126.280765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.280765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.280765 (E_RNA) where: Base-Base interactions energy: -57.167 where: short stacking energy: -40.250 Base-Backbone interact. energy: -0.446 local terms energy: -68.667678 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: 2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -468.938310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.938310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.938310 (E_RNA) where: Base-Base interactions energy: -316.953 where: short stacking energy: -149.669 Base-Backbone interact. energy: 2.357 local terms energy: -154.342354 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -462.244088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.244088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.244088 (E_RNA) where: Base-Base interactions energy: -306.174 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.401 local terms energy: -155.669611 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.431 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -419.562479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.562479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.562479 (E_RNA) where: Base-Base interactions energy: -284.016 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.474 local terms energy: -135.072028 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -432.794769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.794769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.794769 (E_RNA) where: Base-Base interactions energy: -292.838 where: short stacking energy: -123.277 Base-Backbone interact. energy: 0.276 local terms energy: -140.232844 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -442.159586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.159586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.159586 (E_RNA) where: Base-Base interactions energy: -312.552 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.675 local terms energy: -128.932505 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -35.625 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -404.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.072065 (E_RNA) where: Base-Base interactions energy: -274.424 where: short stacking energy: -118.351 Base-Backbone interact. energy: -0.225 local terms energy: -129.422380 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -31.455 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -351.422150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.422150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.422150 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -111.577 Base-Backbone interact. energy: -0.565 local terms energy: -118.705587 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -152.793123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.793123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.793123 (E_RNA) where: Base-Base interactions energy: -76.795 where: short stacking energy: -51.830 Base-Backbone interact. energy: 1.406 local terms energy: -77.403971 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -2.183 tors. eta vs tors. theta energy: -7.797 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: 338 Temperature: 1.300000 Total energy: -146.208130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.208130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.208130 (E_RNA) where: Base-Base interactions energy: -53.959 where: short stacking energy: -52.551 Base-Backbone interact. energy: 0.459 local terms energy: -92.708282 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -3.091 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -147.408244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.408244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.408244 (E_RNA) where: Base-Base interactions energy: -67.778 where: short stacking energy: -50.446 Base-Backbone interact. energy: 0.686 local terms energy: -80.316185 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -460.433152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.433152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.433152 (E_RNA) where: Base-Base interactions energy: -312.797 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.089 local terms energy: -147.547646 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -37.183 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -460.907072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.907072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.907072 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.001 local terms energy: -153.660927 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -435.138041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.138041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.138041 (E_RNA) where: Base-Base interactions energy: -305.391 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.277 local terms energy: -129.470426 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -459.859152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.859152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.859152 (E_RNA) where: Base-Base interactions energy: -316.198 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.693 local terms energy: -142.967313 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -412.477511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.477511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.477511 (E_RNA) where: Base-Base interactions energy: -285.761 where: short stacking energy: -119.892 Base-Backbone interact. energy: -0.964 local terms energy: -125.752044 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -414.928827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.928827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.928827 (E_RNA) where: Base-Base interactions energy: -273.178 where: short stacking energy: -125.690 Base-Backbone interact. energy: -0.297 local terms energy: -141.453860 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -39.153 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -345.943602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.943602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.943602 (E_RNA) where: Base-Base interactions energy: -225.987 where: short stacking energy: -107.747 Base-Backbone interact. energy: 0.204 local terms energy: -120.160664 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -157.622020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.622020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.622020 (E_RNA) where: Base-Base interactions energy: -70.468 where: short stacking energy: -54.937 Base-Backbone interact. energy: -0.362 local terms energy: -86.791917 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -154.429308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.429308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.429308 (E_RNA) where: Base-Base interactions energy: -76.499 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.127 local terms energy: -77.803318 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -1.131 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: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -129.366412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.366412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.366412 (E_RNA) where: Base-Base interactions energy: -54.715 where: short stacking energy: -45.619 Base-Backbone interact. energy: 0.231 local terms energy: -74.882240 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -468.763283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.763283 (E_RNA) where: Base-Base interactions energy: -316.760 where: short stacking energy: -152.729 Base-Backbone interact. energy: 0.595 local terms energy: -152.598424 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -457.061489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.061489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.061489 (E_RNA) where: Base-Base interactions energy: -307.498 where: short stacking energy: -140.019 Base-Backbone interact. energy: 0.023 local terms energy: -149.585813 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -458.011061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.011061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.011061 (E_RNA) where: Base-Base interactions energy: -326.452 where: short stacking energy: -125.699 Base-Backbone interact. energy: -1.400 local terms energy: -130.159746 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -423.802061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.802061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.802061 (E_RNA) where: Base-Base interactions energy: -284.818 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.219 local terms energy: -138.765041 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -410.518295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.518295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.518295 (E_RNA) where: Base-Base interactions energy: -277.968 where: short stacking energy: -108.586 Base-Backbone interact. energy: -0.281 local terms energy: -132.268652 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -393.465033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.465033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.465033 (E_RNA) where: Base-Base interactions energy: -269.193 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.168 local terms energy: -124.104470 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -371.410102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.410102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.410102 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -107.941 Base-Backbone interact. energy: -0.203 local terms energy: -118.879676 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -185.766011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.766011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.766011 (E_RNA) where: Base-Base interactions energy: -98.919 where: short stacking energy: -52.108 Base-Backbone interact. energy: 0.298 local terms energy: -87.145005 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: 3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -157.564626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.564626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.564626 (E_RNA) where: Base-Base interactions energy: -68.287 where: short stacking energy: -52.955 Base-Backbone interact. energy: -0.303 local terms energy: -88.974746 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -158.276498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.276498 (E_RNA) where: Base-Base interactions energy: -69.862 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.634 local terms energy: -87.780729 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -16.737 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -463.428122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.428122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428122 (E_RNA) where: Base-Base interactions energy: -316.245 where: short stacking energy: -141.865 Base-Backbone interact. energy: 0.475 local terms energy: -147.658551 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -461.086042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.086042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.086042 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -128.002 Base-Backbone interact. energy: -1.051 local terms energy: -133.876411 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.227 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -465.992526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.992526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992526 (E_RNA) where: Base-Base interactions energy: -310.145 where: short stacking energy: -151.243 Base-Backbone interact. energy: 0.175 local terms energy: -156.022488 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -438.355712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.355712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.355712 (E_RNA) where: Base-Base interactions energy: -298.279 where: short stacking energy: -134.754 Base-Backbone interact. energy: -0.178 local terms energy: -139.898600 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -424.245915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.245915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.245915 (E_RNA) where: Base-Base interactions energy: -287.142 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.168 local terms energy: -136.936316 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -407.357842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.357842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.357842 (E_RNA) where: Base-Base interactions energy: -276.793 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.241 local terms energy: -130.323863 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -350.315332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.315332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.315332 (E_RNA) where: Base-Base interactions energy: -235.778 where: short stacking energy: -96.544 Base-Backbone interact. energy: -0.206 local terms energy: -114.331318 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -23.225 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -157.622034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.622034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.622034 (E_RNA) where: Base-Base interactions energy: -82.659 where: short stacking energy: -40.616 Base-Backbone interact. energy: -0.462 local terms energy: -74.501255 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -0.344 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -212.441366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.441366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.441366 (E_RNA) where: Base-Base interactions energy: -123.683 where: short stacking energy: -61.879 Base-Backbone interact. energy: -1.346 local terms energy: -87.412402 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.752 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: 341 Temperature: 1.350000 Total energy: -123.229920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.229920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.229920 (E_RNA) where: Base-Base interactions energy: -33.787 where: short stacking energy: -22.363 Base-Backbone interact. energy: -0.335 local terms energy: -89.107810 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: 4.455 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -478.542364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.542364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542364 (E_RNA) where: Base-Base interactions energy: -336.493 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.842 local terms energy: -141.207779 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -453.412312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.412312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.412312 (E_RNA) where: Base-Base interactions energy: -299.656 where: short stacking energy: -151.562 Base-Backbone interact. energy: 2.402 local terms energy: -156.158026 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -46.085 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -443.023327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.023327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.023327 (E_RNA) where: Base-Base interactions energy: -306.899 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.153 local terms energy: -135.971483 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -39.158 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -423.461497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.461497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.461497 (E_RNA) where: Base-Base interactions energy: -281.971 where: short stacking energy: -118.502 Base-Backbone interact. energy: 0.436 local terms energy: -141.926830 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.589 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -405.155154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.155154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.155154 (E_RNA) where: Base-Base interactions energy: -272.901 where: short stacking energy: -126.403 Base-Backbone interact. energy: -0.284 local terms energy: -131.970714 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -396.837077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.837077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.837077 (E_RNA) where: Base-Base interactions energy: -271.704 where: short stacking energy: -111.386 Base-Backbone interact. energy: -0.007 local terms energy: -125.126276 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -22.744 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -355.454664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.454664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.454664 (E_RNA) where: Base-Base interactions energy: -264.645 where: short stacking energy: -100.756 Base-Backbone interact. energy: -0.799 local terms energy: -90.011152 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -167.649491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.649491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.649491 (E_RNA) where: Base-Base interactions energy: -80.347 where: short stacking energy: -48.314 Base-Backbone interact. energy: 1.476 local terms energy: -88.778766 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -11.477 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: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -142.927546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.927546 (E_RNA) where: Base-Base interactions energy: -63.551 where: short stacking energy: -42.294 Base-Backbone interact. energy: 0.616 local terms energy: -79.992660 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: 1.357 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -173.551676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.551676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.551676 (E_RNA) where: Base-Base interactions energy: -86.450 where: short stacking energy: -40.394 Base-Backbone interact. energy: 4.472 local terms energy: -91.573599 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -484.023374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.023374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.023374 (E_RNA) where: Base-Base interactions energy: -335.993 where: short stacking energy: -136.184 Base-Backbone interact. energy: -1.443 local terms energy: -146.587180 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -437.514277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.514277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.514277 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.079 local terms energy: -143.543182 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -37.209 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -450.205210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.205210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.205210 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.141 local terms energy: -140.412770 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -417.242761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.242761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.242761 (E_RNA) where: Base-Base interactions energy: -277.306 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.587 local terms energy: -139.349384 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.071 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -421.469207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.469207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.469207 (E_RNA) where: Base-Base interactions energy: -279.941 where: short stacking energy: -120.723 Base-Backbone interact. energy: -1.692 local terms energy: -139.835857 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -414.770944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.770944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770944 (E_RNA) where: Base-Base interactions energy: -285.142 where: short stacking energy: -124.001 Base-Backbone interact. energy: -0.019 local terms energy: -129.610729 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -37.968 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: 343 Temperature: 1.200000 Total energy: -366.992039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.992039 (E_RNA) where: Base-Base interactions energy: -256.253 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.145 local terms energy: -110.593155 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -27.709 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -183.204039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.204039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.204039 (E_RNA) where: Base-Base interactions energy: -90.487 where: short stacking energy: -62.425 Base-Backbone interact. energy: -0.183 local terms energy: -92.534567 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -142.074765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.074765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.074765 (E_RNA) where: Base-Base interactions energy: -60.860 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.118 local terms energy: -81.096858 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -223.724672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.724672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.724672 (E_RNA) where: Base-Base interactions energy: -129.952 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.203 local terms energy: -93.569952 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -479.619199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.619199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.619199 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -136.057 Base-Backbone interact. energy: 0.560 local terms energy: -138.099156 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -442.802732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.802732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.802732 (E_RNA) where: Base-Base interactions energy: -297.320 where: short stacking energy: -129.508 Base-Backbone interact. energy: -2.413 local terms energy: -143.070280 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -436.013765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.013765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.013765 (E_RNA) where: Base-Base interactions energy: -286.935 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.618 local terms energy: -148.460690 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -430.826934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.826934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.826934 (E_RNA) where: Base-Base interactions energy: -300.406 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.036 local terms energy: -130.384336 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -416.312252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.312252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.312252 (E_RNA) where: Base-Base interactions energy: -286.823 where: short stacking energy: -129.616 Base-Backbone interact. energy: -0.314 local terms energy: -129.175356 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -421.193194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.193194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.193194 (E_RNA) where: Base-Base interactions energy: -285.369 where: short stacking energy: -129.361 Base-Backbone interact. energy: -0.190 local terms energy: -135.634586 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -42.653 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -366.443830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.443830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.443830 (E_RNA) where: Base-Base interactions energy: -250.682 where: short stacking energy: -106.056 Base-Backbone interact. energy: -0.281 local terms energy: -115.480651 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -268.123231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.123231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.123231 (E_RNA) where: Base-Base interactions energy: -160.403 where: short stacking energy: -78.314 Base-Backbone interact. energy: 1.274 local terms energy: -108.994298 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -18.557 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -210.223582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.223582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.223582 (E_RNA) where: Base-Base interactions energy: -117.417 where: short stacking energy: -74.331 Base-Backbone interact. energy: 2.544 local terms energy: -95.350313 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -6.864 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: 344 Temperature: 1.350000 Total energy: -120.671600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.671600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.671600 (E_RNA) where: Base-Base interactions energy: -45.073 where: short stacking energy: -42.831 Base-Backbone interact. energy: -0.381 local terms energy: -75.216892 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -0.595 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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -475.460183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.460183 (E_RNA) where: Base-Base interactions energy: -336.869 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.073 local terms energy: -138.518175 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.797 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -462.398732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.398732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.398732 (E_RNA) where: Base-Base interactions energy: -318.503 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.001 local terms energy: -143.894861 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -442.636748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.636748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.636748 (E_RNA) where: Base-Base interactions energy: -300.201 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.963 local terms energy: -141.473084 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -419.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.473371 (E_RNA) where: Base-Base interactions energy: -277.459 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.819 local terms energy: -141.195012 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -419.449280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.449280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.449280 (E_RNA) where: Base-Base interactions energy: -279.275 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.901 local terms energy: -139.273049 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -35.299 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -419.826240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.826240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826240 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.020 local terms energy: -136.495241 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -30.188 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -396.717433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.717433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.717433 (E_RNA) where: Base-Base interactions energy: -274.043 where: short stacking energy: -128.093 Base-Backbone interact. energy: 2.365 local terms energy: -125.039083 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -296.676570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.676570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.676570 (E_RNA) where: Base-Base interactions energy: -168.127 where: short stacking energy: -86.035 Base-Backbone interact. energy: -0.518 local terms energy: -128.031867 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -227.807129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.807129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.807129 (E_RNA) where: Base-Base interactions energy: -137.882 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.080 local terms energy: -89.844755 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -8.238 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -131.411745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.411745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.411745 (E_RNA) where: Base-Base interactions energy: -54.958 where: short stacking energy: -45.074 Base-Backbone interact. energy: 0.634 local terms energy: -77.087892 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -5.968 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -471.168736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.168736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.168736 (E_RNA) where: Base-Base interactions energy: -317.481 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.663 local terms energy: -153.024526 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -45.719 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -476.466834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.466834 (E_RNA) where: Base-Base interactions energy: -338.656 where: short stacking energy: -134.623 Base-Backbone interact. energy: 0.845 local terms energy: -138.656186 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -444.609003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.609003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.609003 (E_RNA) where: Base-Base interactions energy: -303.766 where: short stacking energy: -138.501 Base-Backbone interact. energy: -0.282 local terms energy: -140.561077 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -445.079126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.079126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.079126 (E_RNA) where: Base-Base interactions energy: -302.520 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.251 local terms energy: -142.308256 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -36.771 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -428.058787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.058787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.058787 (E_RNA) where: Base-Base interactions energy: -281.435 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.013 local terms energy: -146.609946 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -403.048152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.048152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.048152 (E_RNA) where: Base-Base interactions energy: -263.783 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.813 local terms energy: -138.452757 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -35.661 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -358.959930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.959930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.959930 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -109.319 Base-Backbone interact. energy: -0.770 local terms energy: -116.693835 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -291.451530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.451530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.451530 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -86.423 Base-Backbone interact. energy: -0.959 local terms energy: -121.561488 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -220.109088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.109088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.109088 (E_RNA) where: Base-Base interactions energy: -130.364 where: short stacking energy: -56.793 Base-Backbone interact. energy: 0.139 local terms energy: -89.883282 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -129.157886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.157886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.157886 (E_RNA) where: Base-Base interactions energy: -62.127 where: short stacking energy: -42.975 Base-Backbone interact. energy: -1.203 local terms energy: -65.827626 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: 7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -471.524714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.524714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.524714 (E_RNA) where: Base-Base interactions energy: -319.851 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.002 local terms energy: -151.670926 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -47.504 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -466.762315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.762315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.762315 (E_RNA) where: Base-Base interactions energy: -331.938 where: short stacking energy: -119.480 Base-Backbone interact. energy: -0.492 local terms energy: -134.332045 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.374 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -450.849627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.849627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.849627 (E_RNA) where: Base-Base interactions energy: -306.754 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.025 local terms energy: -144.071016 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -438.230578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.230578 (E_RNA) where: Base-Base interactions energy: -291.536 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.014 local terms energy: -146.680326 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -426.116100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.116100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.116100 (E_RNA) where: Base-Base interactions energy: -292.831 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.903 local terms energy: -132.382114 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -380.052643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.052643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.052643 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -111.915 Base-Backbone interact. energy: -0.835 local terms energy: -128.372999 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -385.843911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.843911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.843911 (E_RNA) where: Base-Base interactions energy: -262.159 where: short stacking energy: -110.452 Base-Backbone interact. energy: -0.254 local terms energy: -123.431750 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -28.439 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -325.577195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.577195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.577195 (E_RNA) where: Base-Base interactions energy: -205.314 where: short stacking energy: -88.258 Base-Backbone interact. energy: -0.726 local terms energy: -119.536682 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -222.270210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.270210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.270210 (E_RNA) where: Base-Base interactions energy: -137.049 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.485 local terms energy: -84.736379 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -134.565366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.565366 (E_RNA) where: Base-Base interactions energy: -53.178 where: short stacking energy: -52.069 Base-Backbone interact. energy: -0.317 local terms energy: -81.069983 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -7.012 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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -470.638028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.638028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.638028 (E_RNA) where: Base-Base interactions energy: -336.660 where: short stacking energy: -122.485 Base-Backbone interact. energy: 1.192 local terms energy: -135.169399 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -465.993374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.993374 (E_RNA) where: Base-Base interactions energy: -309.238 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.092 local terms energy: -156.663946 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -442.607624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.607624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607624 (E_RNA) where: Base-Base interactions energy: -304.509 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.058 local terms energy: -138.041341 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -432.286367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.286367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.286367 (E_RNA) where: Base-Base interactions energy: -298.897 where: short stacking energy: -135.013 Base-Backbone interact. energy: 0.470 local terms energy: -133.859165 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -429.750746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.750746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.750746 (E_RNA) where: Base-Base interactions energy: -296.820 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.418 local terms energy: -132.512669 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -36.648 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -359.348142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.348142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.348142 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.457 local terms energy: -123.063516 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -388.142053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.142053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.142053 (E_RNA) where: Base-Base interactions energy: -263.076 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.669 local terms energy: -124.397130 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -340.494432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.494432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.494432 (E_RNA) where: Base-Base interactions energy: -228.425 where: short stacking energy: -105.429 Base-Backbone interact. energy: -0.411 local terms energy: -111.658118 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -31.617 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -166.892495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.892495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.892495 (E_RNA) where: Base-Base interactions energy: -79.622 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.345 local terms energy: -86.925166 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -188.306560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306560 (E_RNA) where: Base-Base interactions energy: -105.962 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.467 local terms energy: -81.877464 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -485.530507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.530507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.530507 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.984 local terms energy: -138.769906 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -457.038341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.038341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.038341 (E_RNA) where: Base-Base interactions energy: -298.654 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.011 local terms energy: -158.373529 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -443.056994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.056994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.056994 (E_RNA) where: Base-Base interactions energy: -304.322 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.667 local terms energy: -138.068000 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -431.965478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.965478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.965478 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -130.201 Base-Backbone interact. energy: -0.214 local terms energy: -136.360385 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -417.271310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.271310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.271310 (E_RNA) where: Base-Base interactions energy: -280.931 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.196 local terms energy: -136.143686 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -409.984218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.984218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.984218 (E_RNA) where: Base-Base interactions energy: -277.287 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.235 local terms energy: -132.462373 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -36.875 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -352.566992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.566992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.566992 (E_RNA) where: Base-Base interactions energy: -242.208 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.963 local terms energy: -109.396054 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -22.834 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -337.576992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.576992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.576992 (E_RNA) where: Base-Base interactions energy: -217.915 where: short stacking energy: -97.863 Base-Backbone interact. energy: 0.215 local terms energy: -119.877223 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -28.615 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -144.854453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.854453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.854453 (E_RNA) where: Base-Base interactions energy: -53.492 where: short stacking energy: -32.614 Base-Backbone interact. energy: -0.026 local terms energy: -91.336617 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: 3.056 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: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -210.898947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.898947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.898947 (E_RNA) where: Base-Base interactions energy: -129.067 where: short stacking energy: -58.250 Base-Backbone interact. energy: 0.020 local terms energy: -81.851760 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -12.446 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -463.579820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.579820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.579820 (E_RNA) where: Base-Base interactions energy: -309.556 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.013 local terms energy: -154.010802 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -470.279213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.279213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.279213 (E_RNA) where: Base-Base interactions energy: -334.720 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.718 local terms energy: -134.840927 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -450.488940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.488940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.488940 (E_RNA) where: Base-Base interactions energy: -300.611 where: short stacking energy: -140.446 Base-Backbone interact. energy: 2.313 local terms energy: -152.191591 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -419.820847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.820847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.820847 (E_RNA) where: Base-Base interactions energy: -284.583 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.312 local terms energy: -134.926475 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -421.377323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.377323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.377323 (E_RNA) where: Base-Base interactions energy: -286.697 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.007 local terms energy: -134.673110 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -413.443173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.443173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.443173 (E_RNA) where: Base-Base interactions energy: -283.819 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.250 local terms energy: -129.374395 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -357.410510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.410510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.410510 (E_RNA) where: Base-Base interactions energy: -240.011 where: short stacking energy: -94.611 Base-Backbone interact. energy: -0.644 local terms energy: -116.755969 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -342.232664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.232664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.232664 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.021 local terms energy: -119.735011 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -28.144 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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -216.156674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.156674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.156674 (E_RNA) where: Base-Base interactions energy: -123.090 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.338 local terms energy: -92.728468 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -2.416 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -128.475630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.475630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.475630 (E_RNA) where: Base-Base interactions energy: -47.634 where: short stacking energy: -40.295 Base-Backbone interact. energy: -0.820 local terms energy: -80.021218 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -3.096 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -454.008502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.008502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.008502 (E_RNA) where: Base-Base interactions energy: -300.886 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.302 local terms energy: -152.820323 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -467.387432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.387432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.387432 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -133.450 Base-Backbone interact. energy: 0.412 local terms energy: -136.433535 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -447.079308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.079308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.079308 (E_RNA) where: Base-Base interactions energy: -297.731 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.102 local terms energy: -149.246349 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -43.148 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -423.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.267277 (E_RNA) where: Base-Base interactions energy: -272.787 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.094 local terms energy: -150.386188 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -417.857557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.857557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.857557 (E_RNA) where: Base-Base interactions energy: -286.398 where: short stacking energy: -137.690 Base-Backbone interact. energy: -0.169 local terms energy: -131.291088 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -356.567563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.567563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.567563 (E_RNA) where: Base-Base interactions energy: -241.642 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.350 local terms energy: -114.576152 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -26.493 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: 351 Temperature: 1.200000 Total energy: -375.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.838145 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.110 local terms energy: -125.616394 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -34.636 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -328.077877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.077877 (E_RNA) where: Base-Base interactions energy: -208.256 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.151 local terms energy: -119.671601 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -29.383 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: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -200.498407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.498407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.498407 (E_RNA) where: Base-Base interactions energy: -113.251 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.270 local terms energy: -86.977866 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -149.696022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.696022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.696022 (E_RNA) where: Base-Base interactions energy: -54.619 where: short stacking energy: -54.380 Base-Backbone interact. energy: -0.144 local terms energy: -94.932825 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -491.680823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.680823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.680823 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -134.911 Base-Backbone interact. energy: 1.179 local terms energy: -148.329913 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -446.006215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.006215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.006215 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.024 local terms energy: -149.911091 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -23.225 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -439.665438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.665438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.665438 (E_RNA) where: Base-Base interactions energy: -294.438 where: short stacking energy: -126.628 Base-Backbone interact. energy: -0.029 local terms energy: -145.198252 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -434.150602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.150602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150602 (E_RNA) where: Base-Base interactions energy: -289.899 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.105 local terms energy: -144.146171 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -416.594118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.594118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.594118 (E_RNA) where: Base-Base interactions energy: -283.689 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.122 local terms energy: -132.783283 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -357.444071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.444071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.444071 (E_RNA) where: Base-Base interactions energy: -241.700 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.150 local terms energy: -115.594617 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -332.959903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.959903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.959903 (E_RNA) where: Base-Base interactions energy: -213.997 where: short stacking energy: -94.025 Base-Backbone interact. energy: 0.958 local terms energy: -119.921424 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -335.295179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.295179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.295179 (E_RNA) where: Base-Base interactions energy: -227.224 where: short stacking energy: -108.381 Base-Backbone interact. energy: -0.483 local terms energy: -107.588111 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -29.887 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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -200.592833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.592833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.592833 (E_RNA) where: Base-Base interactions energy: -105.663 where: short stacking energy: -54.809 Base-Backbone interact. energy: -0.356 local terms energy: -94.573867 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -8.953 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -151.794411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.794411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.794411 (E_RNA) where: Base-Base interactions energy: -65.025 where: short stacking energy: -60.784 Base-Backbone interact. energy: -0.315 local terms energy: -86.454548 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -10.524 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: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -481.400483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.400483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.400483 (E_RNA) where: Base-Base interactions energy: -345.091 where: short stacking energy: -136.972 Base-Backbone interact. energy: -0.737 local terms energy: -135.572665 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -457.729164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.729164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729164 (E_RNA) where: Base-Base interactions energy: -304.098 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.004 local terms energy: -153.626518 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -432.460252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.460252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.460252 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.509 local terms energy: -137.313325 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -434.114326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.114326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.114326 (E_RNA) where: Base-Base interactions energy: -290.892 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.013 local terms energy: -143.209250 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -427.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.471851 (E_RNA) where: Base-Base interactions energy: -287.304 where: short stacking energy: -126.855 Base-Backbone interact. energy: -0.116 local terms energy: -140.051017 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -19.752 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -353.074446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074446 (E_RNA) where: Base-Base interactions energy: -228.504 where: short stacking energy: -115.789 Base-Backbone interact. energy: 0.695 local terms energy: -125.265718 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.626 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -371.488047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.488047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.488047 (E_RNA) where: Base-Base interactions energy: -255.690 where: short stacking energy: -99.704 Base-Backbone interact. energy: 0.165 local terms energy: -115.962984 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -339.840882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.840882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.840882 (E_RNA) where: Base-Base interactions energy: -227.684 where: short stacking energy: -105.168 Base-Backbone interact. energy: 1.313 local terms energy: -113.469649 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -26.108 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -216.317136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.317136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.317136 (E_RNA) where: Base-Base interactions energy: -126.362 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.224 local terms energy: -89.731227 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -10.961 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -127.873773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.873773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.873773 (E_RNA) where: Base-Base interactions energy: -46.249 where: short stacking energy: -42.224 Base-Backbone interact. energy: -1.205 local terms energy: -80.420633 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -450.423178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.423178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423178 (E_RNA) where: Base-Base interactions energy: -299.564 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.009 local terms energy: -150.849772 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -480.058826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.058826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.058826 (E_RNA) where: Base-Base interactions energy: -346.728 where: short stacking energy: -138.759 Base-Backbone interact. energy: -0.411 local terms energy: -132.919693 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -440.400120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.400120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.400120 (E_RNA) where: Base-Base interactions energy: -289.444 where: short stacking energy: -134.520 Base-Backbone interact. energy: -1.039 local terms energy: -149.917483 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -39.489 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -429.213330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.213330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.213330 (E_RNA) where: Base-Base interactions energy: -292.943 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.333 local terms energy: -135.937619 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -35.114 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: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -424.217997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.217997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.217997 (E_RNA) where: Base-Base interactions energy: -291.416 where: short stacking energy: -130.116 Base-Backbone interact. energy: 0.205 local terms energy: -133.006680 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -40.937 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -349.148840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.148840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.148840 (E_RNA) where: Base-Base interactions energy: -235.504 where: short stacking energy: -112.330 Base-Backbone interact. energy: 0.064 local terms energy: -113.708675 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -26.687 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -389.911324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.911324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.911324 (E_RNA) where: Base-Base interactions energy: -272.472 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.037 local terms energy: -117.402755 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -25.719 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -322.678178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.678178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.678178 (E_RNA) where: Base-Base interactions energy: -218.528 where: short stacking energy: -104.792 Base-Backbone interact. energy: 0.252 local terms energy: -104.402513 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -214.998978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.998978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.998978 (E_RNA) where: Base-Base interactions energy: -129.828 where: short stacking energy: -68.790 Base-Backbone interact. energy: 1.964 local terms energy: -87.134687 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -122.229321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.229321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.229321 (E_RNA) where: Base-Base interactions energy: -50.987 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.617 local terms energy: -70.625016 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: 1.063 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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -459.878262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.878262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.878262 (E_RNA) where: Base-Base interactions energy: -309.610 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.286 local terms energy: -149.982269 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -481.947523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947523 (E_RNA) where: Base-Base interactions energy: -332.734 where: short stacking energy: -132.662 Base-Backbone interact. energy: 0.544 local terms energy: -149.756690 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -41.140 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -440.898136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.898136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.898136 (E_RNA) where: Base-Base interactions energy: -298.055 where: short stacking energy: -137.255 Base-Backbone interact. energy: -0.004 local terms energy: -142.838801 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.297 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: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -425.725420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.725420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.725420 (E_RNA) where: Base-Base interactions energy: -292.718 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.045 local terms energy: -132.961997 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -36.230 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -429.996365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.996365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.996365 (E_RNA) where: Base-Base interactions energy: -293.421 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.355 local terms energy: -136.219871 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -39.558 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -387.366042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.366042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.366042 (E_RNA) where: Base-Base interactions energy: -270.524 where: short stacking energy: -123.225 Base-Backbone interact. energy: 0.642 local terms energy: -117.484288 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -328.599913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.599913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.599913 (E_RNA) where: Base-Base interactions energy: -215.754 where: short stacking energy: -96.575 Base-Backbone interact. energy: 2.011 local terms energy: -114.857393 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -344.246815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.246815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.246815 (E_RNA) where: Base-Base interactions energy: -231.953 where: short stacking energy: -102.809 Base-Backbone interact. energy: 0.838 local terms energy: -113.131884 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -30.482 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -212.121785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121785 (E_RNA) where: Base-Base interactions energy: -130.650 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.458 local terms energy: -81.013760 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.150 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -151.104683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.104683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.104683 (E_RNA) where: Base-Base interactions energy: -59.721 where: short stacking energy: -51.661 Base-Backbone interact. energy: 0.601 local terms energy: -91.984776 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -486.013481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.013481 (E_RNA) where: Base-Base interactions energy: -339.982 where: short stacking energy: -146.456 Base-Backbone interact. energy: 0.239 local terms energy: -146.270252 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -452.236280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.236280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.236280 (E_RNA) where: Base-Base interactions energy: -303.996 where: short stacking energy: -139.100 Base-Backbone interact. energy: -0.091 local terms energy: -148.149545 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -435.289014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.289014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.289014 (E_RNA) where: Base-Base interactions energy: -293.069 where: short stacking energy: -125.854 Base-Backbone interact. energy: -0.018 local terms energy: -142.202886 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -428.744822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.744822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.744822 (E_RNA) where: Base-Base interactions energy: -283.140 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.076 local terms energy: -145.528541 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -420.042081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.042081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.042081 (E_RNA) where: Base-Base interactions energy: -284.194 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.062 local terms energy: -135.786599 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -32.992 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -372.616131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.616131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.616131 (E_RNA) where: Base-Base interactions energy: -245.967 where: short stacking energy: -110.907 Base-Backbone interact. energy: 0.219 local terms energy: -126.868124 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -16.668 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: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -357.718904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.718904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.718904 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.201 local terms energy: -116.816715 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -333.043630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.043630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.043630 (E_RNA) where: Base-Base interactions energy: -206.844 where: short stacking energy: -100.449 Base-Backbone interact. energy: 1.220 local terms energy: -127.419340 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -231.687295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.687295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.687295 (E_RNA) where: Base-Base interactions energy: -138.169 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.165 local terms energy: -93.353628 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -133.092894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.092894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.092894 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -39.678 Base-Backbone interact. energy: -0.537 local terms energy: -91.015354 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: 1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -485.570460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.570460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570460 (E_RNA) where: Base-Base interactions energy: -333.657 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.318 local terms energy: -151.595431 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -458.537256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.537256 (E_RNA) where: Base-Base interactions energy: -314.506 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.013 local terms energy: -144.018879 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -45.483 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -443.845587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.845587 (E_RNA) where: Base-Base interactions energy: -293.961 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.025 local terms energy: -149.858828 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -448.988721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.988721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.988721 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.630 local terms energy: -144.466717 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -425.417070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.417070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.417070 (E_RNA) where: Base-Base interactions energy: -282.200 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.098 local terms energy: -143.119385 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -377.814028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.814028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.814028 (E_RNA) where: Base-Base interactions energy: -248.250 where: short stacking energy: -105.854 Base-Backbone interact. energy: -1.056 local terms energy: -128.508218 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -380.956162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.956162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956162 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -115.177 Base-Backbone interact. energy: 0.366 local terms energy: -138.508227 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -344.715776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.715776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.715776 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -103.015 Base-Backbone interact. energy: 0.022 local terms energy: -122.456164 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -186.165966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.165966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.165966 (E_RNA) where: Base-Base interactions energy: -86.751 where: short stacking energy: -51.497 Base-Backbone interact. energy: -0.433 local terms energy: -98.982341 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -133.051834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.051834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.051834 (E_RNA) where: Base-Base interactions energy: -49.834 where: short stacking energy: -46.986 Base-Backbone interact. energy: -0.431 local terms energy: -82.786574 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -15.860 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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -487.974091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974091 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.477 local terms energy: -138.856755 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -453.571766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.571766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.571766 (E_RNA) where: Base-Base interactions energy: -300.977 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.127 local terms energy: -152.468581 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -444.041726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.041726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.041726 (E_RNA) where: Base-Base interactions energy: -299.903 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.293 local terms energy: -143.845440 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -431.132402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.132402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.132402 (E_RNA) where: Base-Base interactions energy: -281.624 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.016 local terms energy: -149.493066 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -42.502 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -400.818366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.818366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.818366 (E_RNA) where: Base-Base interactions energy: -275.031 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.046 local terms energy: -125.741509 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -413.544440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.544440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.544440 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -118.969 Base-Backbone interact. energy: 0.278 local terms energy: -125.193598 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -360.831222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.831222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.831222 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -95.388 Base-Backbone interact. energy: -1.533 local terms energy: -114.684736 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -332.960445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.960445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.960445 (E_RNA) where: Base-Base interactions energy: -217.356 where: short stacking energy: -93.126 Base-Backbone interact. energy: 2.074 local terms energy: -117.678047 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -131.212405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.212405 (E_RNA) where: Base-Base interactions energy: -48.656 where: short stacking energy: -35.129 Base-Backbone interact. energy: -0.264 local terms energy: -82.292601 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -2.133 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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -129.754665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.754665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.754665 (E_RNA) where: Base-Base interactions energy: -50.510 where: short stacking energy: -37.607 Base-Backbone interact. energy: -0.572 local terms energy: -78.672310 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: 1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -479.556861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.556861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.556861 (E_RNA) where: Base-Base interactions energy: -337.500 where: short stacking energy: -135.034 Base-Backbone interact. energy: 2.031 local terms energy: -144.087934 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -445.350370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.350370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.350370 (E_RNA) where: Base-Base interactions energy: -292.672 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.039 local terms energy: -152.638706 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -436.827252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.827252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.827252 (E_RNA) where: Base-Base interactions energy: -287.261 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.060 local terms energy: -149.505796 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -431.101726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.101726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.101726 (E_RNA) where: Base-Base interactions energy: -285.309 where: short stacking energy: -132.133 Base-Backbone interact. energy: 0.197 local terms energy: -145.989494 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -395.639397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.639397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.639397 (E_RNA) where: Base-Base interactions energy: -268.033 where: short stacking energy: -119.565 Base-Backbone interact. energy: -0.136 local terms energy: -127.469677 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -31.542 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -379.591486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.591486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.591486 (E_RNA) where: Base-Base interactions energy: -259.249 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.147 local terms energy: -120.195616 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -404.167278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.167278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.167278 (E_RNA) where: Base-Base interactions energy: -266.095 where: short stacking energy: -113.105 Base-Backbone interact. energy: 0.544 local terms energy: -138.616811 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -341.593294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.593294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.593294 (E_RNA) where: Base-Base interactions energy: -210.600 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.272 local terms energy: -130.721163 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -144.356156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.356156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.356156 (E_RNA) where: Base-Base interactions energy: -47.031 where: short stacking energy: -36.500 Base-Backbone interact. energy: -0.859 local terms energy: -96.465996 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -20.989 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -130.462075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.462075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.462075 (E_RNA) where: Base-Base interactions energy: -44.857 where: short stacking energy: -44.857 Base-Backbone interact. energy: -0.371 local terms energy: -85.234562 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -490.089285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.089285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.089285 (E_RNA) where: Base-Base interactions energy: -337.366 where: short stacking energy: -135.136 Base-Backbone interact. energy: 1.937 local terms energy: -154.659535 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -443.937013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.937013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.937013 (E_RNA) where: Base-Base interactions energy: -295.295 where: short stacking energy: -139.350 Base-Backbone interact. energy: -0.166 local terms energy: -148.476112 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -437.359503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.359503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359503 (E_RNA) where: Base-Base interactions energy: -295.038 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.292 local terms energy: -142.028988 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.039 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -441.482037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.482037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.482037 (E_RNA) where: Base-Base interactions energy: -297.497 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.086 local terms energy: -143.898954 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -46.175 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -382.798357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.798357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.798357 (E_RNA) where: Base-Base interactions energy: -259.150 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.057 local terms energy: -123.591485 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -31.633 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: 360 Temperature: 1.150000 Total energy: -374.125523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.125523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.125523 (E_RNA) where: Base-Base interactions energy: -249.855 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.322 local terms energy: -123.948391 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -379.241445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.241445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.241445 (E_RNA) where: Base-Base interactions energy: -260.224 where: short stacking energy: -107.488 Base-Backbone interact. energy: 2.728 local terms energy: -121.745581 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -328.058386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.058386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.058386 (E_RNA) where: Base-Base interactions energy: -210.849 where: short stacking energy: -92.830 Base-Backbone interact. energy: 0.516 local terms energy: -117.725891 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -30.157 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -155.168657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.168657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.168657 (E_RNA) where: Base-Base interactions energy: -61.593 where: short stacking energy: -48.510 Base-Backbone interact. energy: 0.510 local terms energy: -94.086404 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -134.806932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.806932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.806932 (E_RNA) where: Base-Base interactions energy: -61.193 where: short stacking energy: -49.526 Base-Backbone interact. energy: 0.252 local terms energy: -73.866210 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -492.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571429 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -145.087 Base-Backbone interact. energy: 0.018 local terms energy: -148.127348 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -43.525 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -448.935313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.935313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.935313 (E_RNA) where: Base-Base interactions energy: -302.415 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.276 local terms energy: -146.244070 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -461.650820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.650820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.650820 (E_RNA) where: Base-Base interactions energy: -305.545 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.080 local terms energy: -156.025586 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -437.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.007603 (E_RNA) where: Base-Base interactions energy: -305.021 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.219 local terms energy: -131.767606 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -394.942652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.942652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942652 (E_RNA) where: Base-Base interactions energy: -266.820 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.337 local terms energy: -127.785537 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -371.111478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.111478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.111478 (E_RNA) where: Base-Base interactions energy: -254.327 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.370 local terms energy: -116.414501 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -386.030619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.030619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.030619 (E_RNA) where: Base-Base interactions energy: -270.466 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.183 local terms energy: -115.381662 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -315.698333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.698333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.698333 (E_RNA) where: Base-Base interactions energy: -215.471 where: short stacking energy: -93.976 Base-Backbone interact. energy: -0.345 local terms energy: -99.881568 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -152.058305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.058305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.058305 (E_RNA) where: Base-Base interactions energy: -58.407 where: short stacking energy: -53.727 Base-Backbone interact. energy: -0.083 local terms energy: -93.568026 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -125.514107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.514107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.514107 (E_RNA) where: Base-Base interactions energy: -50.510 where: short stacking energy: -38.439 Base-Backbone interact. energy: -0.458 local terms energy: -74.546431 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -483.877756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.877756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.877756 (E_RNA) where: Base-Base interactions energy: -338.513 where: short stacking energy: -142.371 Base-Backbone interact. energy: 0.648 local terms energy: -146.011934 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -40.032 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -451.954613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.954613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.954613 (E_RNA) where: Base-Base interactions energy: -314.272 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.546 local terms energy: -137.136856 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -42.828 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -437.619631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.619631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.619631 (E_RNA) where: Base-Base interactions energy: -287.598 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.038 local terms energy: -149.983912 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -428.957923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.957923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.957923 (E_RNA) where: Base-Base interactions energy: -286.087 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.181 local terms energy: -142.689919 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -394.435745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.435745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.435745 (E_RNA) where: Base-Base interactions energy: -274.487 where: short stacking energy: -116.433 Base-Backbone interact. energy: -0.245 local terms energy: -119.703925 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -30.409 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: 362 Temperature: 1.150000 Total energy: -375.474144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.474144 (E_RNA) where: Base-Base interactions energy: -261.355 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.767 local terms energy: -113.352160 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -25.142 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: 362 Temperature: 1.200000 Total energy: -405.120177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.120177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.120177 (E_RNA) where: Base-Base interactions energy: -283.152 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.285 local terms energy: -121.683735 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -289.189928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.189928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.189928 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -98.022 Base-Backbone interact. energy: 0.917 local terms energy: -113.976492 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -25.500 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: 362 Temperature: 1.300000 Total energy: -135.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.636387 (E_RNA) where: Base-Base interactions energy: -45.083 where: short stacking energy: -43.347 Base-Backbone interact. energy: 0.031 local terms energy: -90.584342 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -130.276955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.276955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.276955 (E_RNA) where: Base-Base interactions energy: -49.008 where: short stacking energy: -42.208 Base-Backbone interact. energy: 0.360 local terms energy: -81.628673 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -469.752401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.752401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.752401 (E_RNA) where: Base-Base interactions energy: -318.423 where: short stacking energy: -130.398 Base-Backbone interact. energy: -0.240 local terms energy: -151.089213 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.956 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -443.320444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.320444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.320444 (E_RNA) where: Base-Base interactions energy: -297.256 where: short stacking energy: -135.494 Base-Backbone interact. energy: -0.187 local terms energy: -145.877683 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -439.812640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.812640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.812640 (E_RNA) where: Base-Base interactions energy: -297.148 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.060 local terms energy: -142.604470 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -404.961318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.961318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.961318 (E_RNA) where: Base-Base interactions energy: -284.339 where: short stacking energy: -117.823 Base-Backbone interact. energy: 1.359 local terms energy: -121.981749 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -411.441578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.441578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.441578 (E_RNA) where: Base-Base interactions energy: -281.190 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.247 local terms energy: -130.004593 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -357.426156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.426156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.426156 (E_RNA) where: Base-Base interactions energy: -234.281 where: short stacking energy: -106.227 Base-Backbone interact. energy: -0.638 local terms energy: -122.507016 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -30.672 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -362.528023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.528023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.528023 (E_RNA) where: Base-Base interactions energy: -238.271 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.239 local terms energy: -124.017361 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -288.397794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.397794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.397794 (E_RNA) where: Base-Base interactions energy: -185.508 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.792 local terms energy: -102.097321 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -137.186933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186933 (E_RNA) where: Base-Base interactions energy: -54.092 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.153 local terms energy: -82.941576 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -141.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.705295 (E_RNA) where: Base-Base interactions energy: -56.842 where: short stacking energy: -41.759 Base-Backbone interact. energy: -0.580 local terms energy: -84.283886 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: 3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -468.172828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.172828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.172828 (E_RNA) where: Base-Base interactions energy: -327.721 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.194 local terms energy: -140.257896 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -443.549145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.549145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.549145 (E_RNA) where: Base-Base interactions energy: -292.837 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.086 local terms energy: -150.626162 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -434.784016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.784016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.784016 (E_RNA) where: Base-Base interactions energy: -299.076 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.051 local terms energy: -135.657375 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.932 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -400.996915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.996915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.996915 (E_RNA) where: Base-Base interactions energy: -264.805 where: short stacking energy: -109.313 Base-Backbone interact. energy: 0.286 local terms energy: -136.477786 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -409.795077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.795077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.795077 (E_RNA) where: Base-Base interactions energy: -288.033 where: short stacking energy: -132.232 Base-Backbone interact. energy: 3.181 local terms energy: -124.943800 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -368.806518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.806518 (E_RNA) where: Base-Base interactions energy: -250.900 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.045 local terms energy: -117.861445 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -26.505 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: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -379.896575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.896575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.896575 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -109.925 Base-Backbone interact. energy: -0.151 local terms energy: -119.584373 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -274.089063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.089063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.089063 (E_RNA) where: Base-Base interactions energy: -166.741 where: short stacking energy: -75.786 Base-Backbone interact. energy: 0.076 local terms energy: -107.423248 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -141.000499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.000499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.000499 (E_RNA) where: Base-Base interactions energy: -61.393 where: short stacking energy: -42.103 Base-Backbone interact. energy: 0.267 local terms energy: -79.873951 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: 4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -136.692745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.692745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.692745 (E_RNA) where: Base-Base interactions energy: -55.085 where: short stacking energy: -44.371 Base-Backbone interact. energy: 1.831 local terms energy: -83.438831 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -9.264 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: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -486.207456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.207456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.207456 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -128.631 Base-Backbone interact. energy: -1.049 local terms energy: -151.873378 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -37.758 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: 365 Temperature: 0.950000 Total energy: -453.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.814019 (E_RNA) where: Base-Base interactions energy: -304.639 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.000 local terms energy: -149.174475 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -451.407252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.407252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.407252 (E_RNA) where: Base-Base interactions energy: -296.234 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.281 local terms energy: -154.891966 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -433.172725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.172725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.172725 (E_RNA) where: Base-Base interactions energy: -295.137 where: short stacking energy: -130.930 Base-Backbone interact. energy: 0.908 local terms energy: -138.943817 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -38.567 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -396.158374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.158374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.158374 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -108.834 Base-Backbone interact. energy: -1.196 local terms energy: -134.590048 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -35.917 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -375.263892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.263892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.263892 (E_RNA) where: Base-Base interactions energy: -253.455 where: short stacking energy: -115.305 Base-Backbone interact. energy: 0.180 local terms energy: -121.988478 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -345.163126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.163126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.163126 (E_RNA) where: Base-Base interactions energy: -241.685 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.115 local terms energy: -103.363058 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -22.793 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -251.381648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.381648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.381648 (E_RNA) where: Base-Base interactions energy: -143.753 where: short stacking energy: -81.911 Base-Backbone interact. energy: 0.752 local terms energy: -108.380704 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -22.129 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -143.934748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.934748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.934748 (E_RNA) where: Base-Base interactions energy: -58.097 where: short stacking energy: -56.586 Base-Backbone interact. energy: -2.007 local terms energy: -83.831327 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -137.140656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.140656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.140656 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -54.183 Base-Backbone interact. energy: -0.256 local terms energy: -76.611536 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -10.428 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -471.792851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.792851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792851 (E_RNA) where: Base-Base interactions energy: -334.714 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.778 local terms energy: -136.300431 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.586 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -453.525029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.525029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525029 (E_RNA) where: Base-Base interactions energy: -295.210 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.061 local terms energy: -158.253680 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -446.391697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.391697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.391697 (E_RNA) where: Base-Base interactions energy: -299.402 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.015 local terms energy: -146.974767 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -44.965 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -435.427478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.427478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.427478 (E_RNA) where: Base-Base interactions energy: -293.942 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.318 local terms energy: -141.167553 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -41.344 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -407.546587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.546587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.546587 (E_RNA) where: Base-Base interactions energy: -276.238 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.599 local terms energy: -130.709479 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -387.158857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.158857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.158857 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.028 local terms energy: -125.051496 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -382.885522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.885522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.885522 (E_RNA) where: Base-Base interactions energy: -257.457 where: short stacking energy: -117.745 Base-Backbone interact. energy: -0.045 local terms energy: -125.383611 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.807 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: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -173.647908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.647908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.647908 (E_RNA) where: Base-Base interactions energy: -98.392 where: short stacking energy: -33.315 Base-Backbone interact. energy: 0.127 local terms energy: -75.383527 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: 5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -145.302049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.302049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.302049 (E_RNA) where: Base-Base interactions energy: -59.777 where: short stacking energy: -40.948 Base-Backbone interact. energy: 1.249 local terms energy: -86.774406 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -15.192 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -153.081099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.081099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.081099 (E_RNA) where: Base-Base interactions energy: -58.186 where: short stacking energy: -52.113 Base-Backbone interact. energy: -0.293 local terms energy: -94.601999 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -483.683701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.683701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683701 (E_RNA) where: Base-Base interactions energy: -335.634 where: short stacking energy: -138.153 Base-Backbone interact. energy: 0.097 local terms energy: -148.147330 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -466.241903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.241903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.241903 (E_RNA) where: Base-Base interactions energy: -304.971 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.008 local terms energy: -161.263291 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -436.254167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.254167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.254167 (E_RNA) where: Base-Base interactions energy: -287.511 where: short stacking energy: -128.140 Base-Backbone interact. energy: -0.072 local terms energy: -148.670929 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -400.104180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.104180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.104180 (E_RNA) where: Base-Base interactions energy: -266.278 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.092 local terms energy: -133.734033 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -33.724 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -430.403699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.403699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.403699 (E_RNA) where: Base-Base interactions energy: -314.570 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.013 local terms energy: -115.820593 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -424.441372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.441372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.441372 (E_RNA) where: Base-Base interactions energy: -295.855 where: short stacking energy: -123.154 Base-Backbone interact. energy: 0.570 local terms energy: -129.155789 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -34.028 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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -380.956873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.956873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956873 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.400 local terms energy: -130.786529 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -33.714 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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -224.408838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.408838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.408838 (E_RNA) where: Base-Base interactions energy: -129.139 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.137 local terms energy: -95.132205 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -154.484313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.484313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.484313 (E_RNA) where: Base-Base interactions energy: -70.988 where: short stacking energy: -49.557 Base-Backbone interact. energy: -1.023 local terms energy: -82.473136 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -15.959 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -141.483769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.483769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.483769 (E_RNA) where: Base-Base interactions energy: -54.925 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.495 local terms energy: -86.064081 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -465.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.401839 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.039 local terms energy: -140.710747 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -458.958212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.958212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.958212 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.438 local terms energy: -147.149298 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -37.019 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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -445.819512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.819512 (E_RNA) where: Base-Base interactions energy: -308.410 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.264 local terms energy: -137.146100 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -420.459908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.459908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.459908 (E_RNA) where: Base-Base interactions energy: -288.300 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.665 local terms energy: -131.494981 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -445.991063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.991063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.991063 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -123.244 Base-Backbone interact. energy: -0.369 local terms energy: -141.309221 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -413.770777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.770777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.770777 (E_RNA) where: Base-Base interactions energy: -278.886 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.215 local terms energy: -134.669428 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -355.381264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.381264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.381264 (E_RNA) where: Base-Base interactions energy: -239.089 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.202 local terms energy: -116.090157 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -221.701943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.701943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.701943 (E_RNA) where: Base-Base interactions energy: -123.649 where: short stacking energy: -72.316 Base-Backbone interact. energy: 0.866 local terms energy: -98.918386 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -149.214718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.214718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.214718 (E_RNA) where: Base-Base interactions energy: -64.028 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.582 local terms energy: -84.604235 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -3.116 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -150.338612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.338612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.338612 (E_RNA) where: Base-Base interactions energy: -55.921 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.208 local terms energy: -94.209567 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -461.040817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.040817 (E_RNA) where: Base-Base interactions energy: -308.941 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.012 local terms energy: -152.087811 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -458.897436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.897436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.897436 (E_RNA) where: Base-Base interactions energy: -303.696 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.004 local terms energy: -155.196797 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -453.776406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.776406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.776406 (E_RNA) where: Base-Base interactions energy: -316.277 where: short stacking energy: -138.971 Base-Backbone interact. energy: 1.589 local terms energy: -139.087926 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -458.969149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.969149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.969149 (E_RNA) where: Base-Base interactions energy: -326.334 where: short stacking energy: -137.407 Base-Backbone interact. energy: -1.302 local terms energy: -131.333421 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -399.986308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.986308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.986308 (E_RNA) where: Base-Base interactions energy: -279.844 where: short stacking energy: -120.052 Base-Backbone interact. energy: -1.161 local terms energy: -118.982025 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -412.080592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.080592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.080592 (E_RNA) where: Base-Base interactions energy: -281.304 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.364 local terms energy: -130.412926 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -31.852 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -355.859716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.859716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.859716 (E_RNA) where: Base-Base interactions energy: -250.671 where: short stacking energy: -105.056 Base-Backbone interact. energy: 0.947 local terms energy: -106.135422 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -166.994662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.994662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.994662 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -53.320 Base-Backbone interact. energy: -0.540 local terms energy: -99.886721 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.870 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: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -219.712067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.712067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.712067 (E_RNA) where: Base-Base interactions energy: -124.956 where: short stacking energy: -67.193 Base-Backbone interact. energy: -1.138 local terms energy: -93.618167 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -14.310 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -137.466002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.466002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.466002 (E_RNA) where: Base-Base interactions energy: -39.378 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.317 local terms energy: -97.771031 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -462.763717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.763717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.763717 (E_RNA) where: Base-Base interactions energy: -311.616 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.099 local terms energy: -151.048361 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -454.161135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.161135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.161135 (E_RNA) where: Base-Base interactions energy: -299.975 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.110 local terms energy: -154.075980 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -45.208 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -450.593630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.593630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.593630 (E_RNA) where: Base-Base interactions energy: -321.487 where: short stacking energy: -134.651 Base-Backbone interact. energy: 3.614 local terms energy: -132.720910 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -441.992848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.992848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.992848 (E_RNA) where: Base-Base interactions energy: -313.492 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.074 local terms energy: -128.426476 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -428.811486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.811486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.811486 (E_RNA) where: Base-Base interactions energy: -287.812 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.043 local terms energy: -140.956663 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -40.721 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -384.094098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.094098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.094098 (E_RNA) where: Base-Base interactions energy: -255.299 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.178 local terms energy: -128.617405 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -29.452 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -365.603864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.603864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.603864 (E_RNA) where: Base-Base interactions energy: -244.630 where: short stacking energy: -108.811 Base-Backbone interact. energy: -0.140 local terms energy: -120.834611 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -138.663697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.663697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.663697 (E_RNA) where: Base-Base interactions energy: -51.277 where: short stacking energy: -47.311 Base-Backbone interact. energy: 2.052 local terms energy: -89.438021 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -214.582319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.582319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.582319 (E_RNA) where: Base-Base interactions energy: -117.930 where: short stacking energy: -67.618 Base-Backbone interact. energy: -0.781 local terms energy: -95.871201 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -178.100036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.100036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.100036 (E_RNA) where: Base-Base interactions energy: -93.401 where: short stacking energy: -55.114 Base-Backbone interact. energy: -0.580 local terms energy: -84.119043 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -16.699 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -461.731863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.731863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.731863 (E_RNA) where: Base-Base interactions energy: -312.420 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.004 local terms energy: -149.307232 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.778 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -466.632459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.632459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.632459 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.521 local terms energy: -135.341201 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -441.951733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.951733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.951733 (E_RNA) where: Base-Base interactions energy: -289.550 where: short stacking energy: -136.082 Base-Backbone interact. energy: 0.877 local terms energy: -153.278987 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -424.156184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.156184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.156184 (E_RNA) where: Base-Base interactions energy: -285.081 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.056 local terms energy: -139.019043 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -39.523 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -447.764824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.764824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.764824 (E_RNA) where: Base-Base interactions energy: -317.572 where: short stacking energy: -127.594 Base-Backbone interact. energy: 0.684 local terms energy: -130.876319 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -397.271264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.271264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.271264 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -118.502 Base-Backbone interact. energy: 0.058 local terms energy: -138.831011 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -393.238228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.238228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.238228 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -110.554 Base-Backbone interact. energy: 0.156 local terms energy: -133.229461 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -33.163 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: 371 Temperature: 1.250000 Total energy: -220.995896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.995896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.995896 (E_RNA) where: Base-Base interactions energy: -116.697 where: short stacking energy: -59.564 Base-Backbone interact. energy: -0.930 local terms energy: -103.369190 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -150.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.019425 (E_RNA) where: Base-Base interactions energy: -70.016 where: short stacking energy: -41.321 Base-Backbone interact. energy: -0.266 local terms energy: -79.737457 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -150.920349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.920349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.920349 (E_RNA) where: Base-Base interactions energy: -80.406 where: short stacking energy: -42.528 Base-Backbone interact. energy: -0.089 local terms energy: -70.425856 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -15.837 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -459.563214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.563214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.563214 (E_RNA) where: Base-Base interactions energy: -307.074 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.293 local terms energy: -152.195822 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -469.365562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.365562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.365562 (E_RNA) where: Base-Base interactions energy: -326.918 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.184 local terms energy: -142.263566 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -436.341936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.341936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.341936 (E_RNA) where: Base-Base interactions energy: -295.795 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.262 local terms energy: -140.284687 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -420.935307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.935307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.935307 (E_RNA) where: Base-Base interactions energy: -281.792 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.224 local terms energy: -138.919591 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -461.196492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.196492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.196492 (E_RNA) where: Base-Base interactions energy: -324.786 where: short stacking energy: -130.607 Base-Backbone interact. energy: -1.135 local terms energy: -135.275021 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -23.508 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -401.454417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.454417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.454417 (E_RNA) where: Base-Base interactions energy: -278.794 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.166 local terms energy: -122.494688 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -387.270294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.270294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.270294 (E_RNA) where: Base-Base interactions energy: -267.898 where: short stacking energy: -123.716 Base-Backbone interact. energy: -0.066 local terms energy: -119.305908 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -33.169 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -232.196726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.196726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.196726 (E_RNA) where: Base-Base interactions energy: -121.495 where: short stacking energy: -59.898 Base-Backbone interact. energy: 3.794 local terms energy: -114.495738 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -10.922 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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -135.271633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.271633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.271633 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -40.925 Base-Backbone interact. energy: -0.435 local terms energy: -82.765860 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -177.688481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.688481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.688481 (E_RNA) where: Base-Base interactions energy: -96.046 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.366 local terms energy: -81.276946 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -449.879136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.879136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.879136 (E_RNA) where: Base-Base interactions energy: -302.846 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.222 local terms energy: -146.811938 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -450.745043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.745043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.745043 (E_RNA) where: Base-Base interactions energy: -307.081 where: short stacking energy: -143.030 Base-Backbone interact. energy: -0.003 local terms energy: -143.660148 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -454.159741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.159741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.159741 (E_RNA) where: Base-Base interactions energy: -323.765 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.757 local terms energy: -129.638015 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -464.318701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.318701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318701 (E_RNA) where: Base-Base interactions energy: -321.400 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.309 local terms energy: -142.610041 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -428.549914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.549914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.549914 (E_RNA) where: Base-Base interactions energy: -286.811 where: short stacking energy: -137.424 Base-Backbone interact. energy: 0.759 local terms energy: -142.497876 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -395.063044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.063044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.063044 (E_RNA) where: Base-Base interactions energy: -257.719 where: short stacking energy: -122.024 Base-Backbone interact. energy: 0.968 local terms energy: -138.311356 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -34.450 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -391.541594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.541594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.541594 (E_RNA) where: Base-Base interactions energy: -254.948 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.523 local terms energy: -136.070044 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -242.587952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.587952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.587952 (E_RNA) where: Base-Base interactions energy: -139.822 where: short stacking energy: -75.848 Base-Backbone interact. energy: -0.350 local terms energy: -102.415261 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -139.046616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.046616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.046616 (E_RNA) where: Base-Base interactions energy: -53.985 where: short stacking energy: -42.735 Base-Backbone interact. energy: -0.157 local terms energy: -84.904178 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -175.305937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.305937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.305937 (E_RNA) where: Base-Base interactions energy: -95.169 where: short stacking energy: -43.149 Base-Backbone interact. energy: -1.401 local terms energy: -78.736724 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -461.815257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815257 (E_RNA) where: Base-Base interactions energy: -304.450 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.207 local terms energy: -157.158036 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -455.430787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.430787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.430787 (E_RNA) where: Base-Base interactions energy: -305.248 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.132 local terms energy: -150.051112 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -457.437185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.437185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.437185 (E_RNA) where: Base-Base interactions energy: -333.630 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.382 local terms energy: -123.424785 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -450.914231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.914231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.914231 (E_RNA) where: Base-Base interactions energy: -310.081 where: short stacking energy: -140.031 Base-Backbone interact. energy: 0.647 local terms energy: -141.480739 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -431.230701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.230701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.230701 (E_RNA) where: Base-Base interactions energy: -284.969 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.012 local terms energy: -146.249497 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -388.900298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.900298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.900298 (E_RNA) where: Base-Base interactions energy: -267.545 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.095 local terms energy: -121.260562 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -32.993 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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -363.272960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.272960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.272960 (E_RNA) where: Base-Base interactions energy: -255.546 where: short stacking energy: -111.679 Base-Backbone interact. energy: 0.871 local terms energy: -108.598433 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -247.169241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.169241 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.161 local terms energy: -95.799488 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -139.190771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.190771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.190771 (E_RNA) where: Base-Base interactions energy: -46.354 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.234 local terms energy: -92.602962 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -134.173869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.173869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.173869 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -36.775 Base-Backbone interact. energy: 0.062 local terms energy: -94.346383 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -5.726 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -464.411344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.411344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.411344 (E_RNA) where: Base-Base interactions energy: -309.190 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.038 local terms energy: -155.183347 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -465.114444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.114444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.114444 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.487 local terms energy: -123.823248 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -447.714984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.714984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.714984 (E_RNA) where: Base-Base interactions energy: -309.288 where: short stacking energy: -143.252 Base-Backbone interact. energy: 0.200 local terms energy: -138.627202 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -41.211 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -424.308188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.308188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.308188 (E_RNA) where: Base-Base interactions energy: -284.241 where: short stacking energy: -118.810 Base-Backbone interact. energy: 0.793 local terms energy: -140.859621 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -35.100 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -438.546281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.546281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.546281 (E_RNA) where: Base-Base interactions energy: -303.212 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.539 local terms energy: -134.795215 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -365.618542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.618542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.618542 (E_RNA) where: Base-Base interactions energy: -250.714 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.031 local terms energy: -114.873423 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -27.471 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -417.372851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.372851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.372851 (E_RNA) where: Base-Base interactions energy: -279.470 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.262 local terms energy: -137.640632 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -40.503 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -222.728570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.728570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.728570 (E_RNA) where: Base-Base interactions energy: -127.207 where: short stacking energy: -55.360 Base-Backbone interact. energy: -1.322 local terms energy: -94.200147 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -14.674 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -138.845196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.845196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.845196 (E_RNA) where: Base-Base interactions energy: -46.789 where: short stacking energy: -38.623 Base-Backbone interact. energy: -0.293 local terms energy: -91.762527 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -8.336 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -137.270011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.270011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.270011 (E_RNA) where: Base-Base interactions energy: -51.798 where: short stacking energy: -29.653 Base-Backbone interact. energy: -0.072 local terms energy: -85.400021 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: 4.471 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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -471.353837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.353837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.353837 (E_RNA) where: Base-Base interactions energy: -335.722 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.914 local terms energy: -134.718054 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -460.848244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.848244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.848244 (E_RNA) where: Base-Base interactions energy: -308.663 where: short stacking energy: -143.666 Base-Backbone interact. energy: 0.341 local terms energy: -152.525771 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -430.260439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.260439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260439 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.605 local terms energy: -149.477372 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -420.613791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.613791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.613791 (E_RNA) where: Base-Base interactions energy: -285.385 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.258 local terms energy: -134.971332 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -450.064215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.064215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064215 (E_RNA) where: Base-Base interactions energy: -311.227 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.395 local terms energy: -138.442449 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -389.283721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.283721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.283721 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.396 local terms energy: -126.013800 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -31.274 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: 376 Temperature: 1.200000 Total energy: -395.963009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.963009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.963009 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.552 local terms energy: -121.277007 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -30.879 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: -261.544009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.544009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.544009 (E_RNA) where: Base-Base interactions energy: -158.638 where: short stacking energy: -81.240 Base-Backbone interact. energy: -0.393 local terms energy: -102.513330 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -130.931966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.931966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.931966 (E_RNA) where: Base-Base interactions energy: -51.998 where: short stacking energy: -32.096 Base-Backbone interact. energy: 0.771 local terms energy: -79.705041 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -14.368 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -132.399839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.399839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.399839 (E_RNA) where: Base-Base interactions energy: -41.011 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.255 local terms energy: -91.134358 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: 2.697 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -472.480468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.480468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.480468 (E_RNA) where: Base-Base interactions energy: -337.690 where: short stacking energy: -135.296 Base-Backbone interact. energy: 1.444 local terms energy: -136.234921 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -472.421194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.421194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421194 (E_RNA) where: Base-Base interactions energy: -318.559 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.007 local terms energy: -153.854439 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -445.755863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.755863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.755863 (E_RNA) where: Base-Base interactions energy: -306.674 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.014 local terms energy: -139.067629 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -455.025376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.025376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.025376 (E_RNA) where: Base-Base interactions energy: -323.756 where: short stacking energy: -140.193 Base-Backbone interact. energy: 1.633 local terms energy: -132.902055 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -426.998712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.998712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.998712 (E_RNA) where: Base-Base interactions energy: -289.109 where: short stacking energy: -129.555 Base-Backbone interact. energy: 0.985 local terms energy: -138.875566 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -390.439580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.439580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.439580 (E_RNA) where: Base-Base interactions energy: -273.426 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.110 local terms energy: -116.902905 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -357.997233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.997233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.997233 (E_RNA) where: Base-Base interactions energy: -245.853 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.924 local terms energy: -111.220866 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -231.068719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.068719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.068719 (E_RNA) where: Base-Base interactions energy: -139.102 where: short stacking energy: -77.059 Base-Backbone interact. energy: -0.487 local terms energy: -91.479538 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -135.279833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.279833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.279833 (E_RNA) where: Base-Base interactions energy: -46.264 where: short stacking energy: -41.205 Base-Backbone interact. energy: 3.170 local terms energy: -92.185742 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -132.412766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.412766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.412766 (E_RNA) where: Base-Base interactions energy: -49.198 where: short stacking energy: -35.968 Base-Backbone interact. energy: -0.345 local terms energy: -82.869834 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -467.480492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.480492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.480492 (E_RNA) where: Base-Base interactions energy: -319.172 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.030 local terms energy: -148.278858 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -44.070 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: 378 Temperature: 0.950000 Total energy: -465.349420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.349420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.349420 (E_RNA) where: Base-Base interactions energy: -320.691 where: short stacking energy: -129.422 Base-Backbone interact. energy: -0.929 local terms energy: -143.728953 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -479.325862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.325862 (E_RNA) where: Base-Base interactions energy: -334.025 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.719 local terms energy: -144.582536 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -430.130061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.130061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.130061 (E_RNA) where: Base-Base interactions energy: -289.421 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.011 local terms energy: -140.698635 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -44.146 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: 378 Temperature: 1.100000 Total energy: -428.057023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.057023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.057023 (E_RNA) where: Base-Base interactions energy: -294.459 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.280 local terms energy: -133.317713 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -374.286650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.286650 (E_RNA) where: Base-Base interactions energy: -250.462 where: short stacking energy: -112.448 Base-Backbone interact. energy: 0.286 local terms energy: -124.110541 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -344.919916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.919916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.919916 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -98.281 Base-Backbone interact. energy: -1.399 local terms energy: -95.121274 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -260.261196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.261196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.261196 (E_RNA) where: Base-Base interactions energy: -153.613 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.683 local terms energy: -105.964798 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -13.740 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: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -133.199425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.199425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.199425 (E_RNA) where: Base-Base interactions energy: -49.826 where: short stacking energy: -36.780 Base-Backbone interact. energy: 0.920 local terms energy: -84.293660 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -129.659541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.659541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.659541 (E_RNA) where: Base-Base interactions energy: -45.153 where: short stacking energy: -36.732 Base-Backbone interact. energy: -0.369 local terms energy: -84.137645 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -2.067 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -457.046481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.046481 (E_RNA) where: Base-Base interactions energy: -317.526 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.098 local terms energy: -139.422831 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -43.532 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -473.809617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.809617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.809617 (E_RNA) where: Base-Base interactions energy: -336.034 where: short stacking energy: -138.809 Base-Backbone interact. energy: -1.065 local terms energy: -136.710930 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -474.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.879924 (E_RNA) where: Base-Base interactions energy: -324.456 where: short stacking energy: -137.812 Base-Backbone interact. energy: -0.522 local terms energy: -149.901578 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -38.213 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -427.705556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.705556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.705556 (E_RNA) where: Base-Base interactions energy: -293.563 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.183 local terms energy: -133.959907 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -421.009697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.009697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.009697 (E_RNA) where: Base-Base interactions energy: -279.638 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.216 local terms energy: -141.154756 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -392.390836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.390836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.390836 (E_RNA) where: Base-Base interactions energy: -261.735 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.156 local terms energy: -130.500093 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -33.047 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -369.188453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.188453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.188453 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -104.001 Base-Backbone interact. energy: 1.377 local terms energy: -117.033968 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -26.652 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -259.840488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.840488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.840488 (E_RNA) where: Base-Base interactions energy: -155.624 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.488 local terms energy: -103.727931 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -138.692771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.692771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.692771 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -41.267 Base-Backbone interact. energy: -0.360 local terms energy: -87.132095 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -128.822155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.822155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.822155 (E_RNA) where: Base-Base interactions energy: -46.701 where: short stacking energy: -39.911 Base-Backbone interact. energy: 1.325 local terms energy: -83.446452 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -4.045 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -491.924142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.924142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.924142 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -138.367 Base-Backbone interact. energy: -1.115 local terms energy: -136.933732 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -37.759 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: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -441.285856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.285856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.285856 (E_RNA) where: Base-Base interactions energy: -295.715 where: short stacking energy: -127.221 Base-Backbone interact. energy: 0.805 local terms energy: -146.375199 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -471.540140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.540140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.540140 (E_RNA) where: Base-Base interactions energy: -333.185 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.483 local terms energy: -137.871867 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -424.033069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.033069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.033069 (E_RNA) where: Base-Base interactions energy: -281.367 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.091 local terms energy: -142.575521 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -38.013 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -379.933276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.933276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.933276 (E_RNA) where: Base-Base interactions energy: -246.134 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.503 local terms energy: -133.295749 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -34.649 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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -397.510208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.510208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.510208 (E_RNA) where: Base-Base interactions energy: -274.058 where: short stacking energy: -125.499 Base-Backbone interact. energy: -0.066 local terms energy: -123.386695 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -37.206 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -377.688942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.688942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.688942 (E_RNA) where: Base-Base interactions energy: -255.958 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.017 local terms energy: -121.713879 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -235.252245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.252245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.252245 (E_RNA) where: Base-Base interactions energy: -129.024 where: short stacking energy: -69.095 Base-Backbone interact. energy: 0.301 local terms energy: -106.529557 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -138.768416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.768416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.768416 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.883 local terms energy: -84.856346 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: 4.688 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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -128.724610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.724610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.724610 (E_RNA) where: Base-Base interactions energy: -43.291 where: short stacking energy: -34.003 Base-Backbone interact. energy: 0.117 local terms energy: -85.550530 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -484.880467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.880467 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -131.245 Base-Backbone interact. energy: -1.234 local terms energy: -137.058278 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -478.391978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.391978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.391978 (E_RNA) where: Base-Base interactions energy: -330.176 where: short stacking energy: -135.464 Base-Backbone interact. energy: -0.339 local terms energy: -147.877649 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -443.054149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.054149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.054149 (E_RNA) where: Base-Base interactions energy: -296.192 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.106 local terms energy: -146.756102 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -429.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.547471 (E_RNA) where: Base-Base interactions energy: -289.127 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.868 local terms energy: -139.552358 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -39.385 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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -374.071674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.071674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.071674 (E_RNA) where: Base-Base interactions energy: -256.973 where: short stacking energy: -94.070 Base-Backbone interact. energy: -0.976 local terms energy: -116.123428 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -369.810082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.810082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.810082 (E_RNA) where: Base-Base interactions energy: -244.498 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.743 local terms energy: -124.569088 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -360.595746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.595746 (E_RNA) where: Base-Base interactions energy: -228.343 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.014 local terms energy: -132.239219 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -35.405 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -232.862554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.862554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.862554 (E_RNA) where: Base-Base interactions energy: -134.262 where: short stacking energy: -62.082 Base-Backbone interact. energy: 0.033 local terms energy: -98.633344 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -18.287 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -129.594947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.594947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.594947 (E_RNA) where: Base-Base interactions energy: -45.926 where: short stacking energy: -45.331 Base-Backbone interact. energy: -0.213 local terms energy: -83.456019 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: 3.266 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -119.040543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.040543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.040543 (E_RNA) where: Base-Base interactions energy: -33.758 where: short stacking energy: -34.438 Base-Backbone interact. energy: -0.145 local terms energy: -85.137875 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: 4.637 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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -474.736955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.736955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.736955 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -133.253 Base-Backbone interact. energy: 0.747 local terms energy: -141.235141 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -479.605744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.605744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.605744 (E_RNA) where: Base-Base interactions energy: -329.836 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.886 local terms energy: -148.883630 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -426.840157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.840157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.840157 (E_RNA) where: Base-Base interactions energy: -288.261 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.116 local terms energy: -138.463614 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -41.023 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: 382 Temperature: 1.050000 Total energy: -434.139602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.139602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.139602 (E_RNA) where: Base-Base interactions energy: -296.511 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.690 local terms energy: -136.937856 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -385.618742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.618742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.618742 (E_RNA) where: Base-Base interactions energy: -257.395 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.342 local terms energy: -127.881656 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -371.725352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.725352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.725352 (E_RNA) where: Base-Base interactions energy: -254.298 where: short stacking energy: -110.363 Base-Backbone interact. energy: 0.606 local terms energy: -118.033281 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -23.549 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -385.860326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.860326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.860326 (E_RNA) where: Base-Base interactions energy: -263.554 where: short stacking energy: -121.563 Base-Backbone interact. energy: -0.245 local terms energy: -122.060847 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -213.949375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.949375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.949375 (E_RNA) where: Base-Base interactions energy: -122.917 where: short stacking energy: -59.790 Base-Backbone interact. energy: -0.688 local terms energy: -90.343841 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -146.445556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.445556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.445556 (E_RNA) where: Base-Base interactions energy: -61.610 where: short stacking energy: -54.527 Base-Backbone interact. energy: -0.880 local terms energy: -83.955192 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -125.597836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.597836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.597836 (E_RNA) where: Base-Base interactions energy: -43.401 where: short stacking energy: -37.450 Base-Backbone interact. energy: -0.110 local terms energy: -82.086326 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -13.216 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -483.647024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.647024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647024 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -142.918 Base-Backbone interact. energy: -1.297 local terms energy: -141.775010 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -473.048449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.048449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.048449 (E_RNA) where: Base-Base interactions energy: -328.074 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.272 local terms energy: -144.701650 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -434.699278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.699278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.699278 (E_RNA) where: Base-Base interactions energy: -287.260 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.764 local terms energy: -146.675556 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -440.479756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.479756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.479756 (E_RNA) where: Base-Base interactions energy: -300.882 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.010 local terms energy: -139.587894 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -42.479 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -389.213048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.213048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213048 (E_RNA) where: Base-Base interactions energy: -261.824 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.057 local terms energy: -127.332849 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -372.731380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.731380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.731380 (E_RNA) where: Base-Base interactions energy: -251.279 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.220 local terms energy: -121.233075 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -362.110220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.110220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.110220 (E_RNA) where: Base-Base interactions energy: -237.922 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.212 local terms energy: -123.976237 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -253.009185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.009185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.009185 (E_RNA) where: Base-Base interactions energy: -158.954 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.466 local terms energy: -93.588980 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -129.040985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.040985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.040985 (E_RNA) where: Base-Base interactions energy: -52.104 where: short stacking energy: -44.843 Base-Backbone interact. energy: 0.148 local terms energy: -77.084754 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -13.866 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -118.719901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.719901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.719901 (E_RNA) where: Base-Base interactions energy: -42.336 where: short stacking energy: -28.209 Base-Backbone interact. energy: -1.285 local terms energy: -75.098764 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: 3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -485.591382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.591382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.591382 (E_RNA) where: Base-Base interactions energy: -328.905 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.400 local terms energy: -156.286747 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -38.784 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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -474.434222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434222 (E_RNA) where: Base-Base interactions energy: -339.367 where: short stacking energy: -139.552 Base-Backbone interact. energy: -1.463 local terms energy: -133.604653 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -437.664346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.664346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.664346 (E_RNA) where: Base-Base interactions energy: -293.648 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.033 local terms energy: -143.983597 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.150 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -421.271183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.271183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.271183 (E_RNA) where: Base-Base interactions energy: -279.513 where: short stacking energy: -127.130 Base-Backbone interact. energy: -0.104 local terms energy: -141.654235 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -402.122512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.122512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.122512 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.680 local terms energy: -131.000307 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -393.118608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.118608 (E_RNA) where: Base-Base interactions energy: -273.387 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.462 local terms energy: -119.269640 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -363.729730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.729730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.729730 (E_RNA) where: Base-Base interactions energy: -238.919 where: short stacking energy: -108.196 Base-Backbone interact. energy: -0.290 local terms energy: -124.520406 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -282.205843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.205843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.205843 (E_RNA) where: Base-Base interactions energy: -175.717 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.316 local terms energy: -106.173096 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -140.542808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.542808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.542808 (E_RNA) where: Base-Base interactions energy: -58.030 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.163 local terms energy: -82.349978 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -12.791 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -127.588411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.588411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.588411 (E_RNA) where: Base-Base interactions energy: -50.906 where: short stacking energy: -40.945 Base-Backbone interact. energy: -0.325 local terms energy: -76.357768 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -485.492902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.492902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.492902 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.773 local terms energy: -150.862348 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -477.096472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.096472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.096472 (E_RNA) where: Base-Base interactions energy: -339.987 where: short stacking energy: -137.060 Base-Backbone interact. energy: 2.243 local terms energy: -139.352076 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -35.589 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -453.907635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.907635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.907635 (E_RNA) where: Base-Base interactions energy: -306.318 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.064 local terms energy: -147.525610 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -431.013301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.013301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.013301 (E_RNA) where: Base-Base interactions energy: -285.915 where: short stacking energy: -126.610 Base-Backbone interact. energy: -1.374 local terms energy: -143.724546 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -37.184 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -424.677646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.677646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.677646 (E_RNA) where: Base-Base interactions energy: -284.990 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.121 local terms energy: -139.566866 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -413.873107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.873107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.873107 (E_RNA) where: Base-Base interactions energy: -278.704 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.366 local terms energy: -134.803377 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -350.595012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.595012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.595012 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -102.025 Base-Backbone interact. energy: 0.948 local terms energy: -120.655585 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -320.539066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.539066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.539066 (E_RNA) where: Base-Base interactions energy: -226.984 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.198 local terms energy: -93.356599 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -24.792 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: 385 Temperature: 1.300000 Total energy: -160.924744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.924744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.924744 (E_RNA) where: Base-Base interactions energy: -79.449 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.736 local terms energy: -80.738957 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -133.216391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.216391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.216391 (E_RNA) where: Base-Base interactions energy: -54.199 where: short stacking energy: -54.199 Base-Backbone interact. energy: -1.375 local terms energy: -77.641760 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -488.932750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.932750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.932750 (E_RNA) where: Base-Base interactions energy: -340.740 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.547 local terms energy: -147.645873 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -487.264839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.264839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264839 (E_RNA) where: Base-Base interactions energy: -336.448 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.425 local terms energy: -150.392142 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -40.571 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -442.981940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.981940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.981940 (E_RNA) where: Base-Base interactions energy: -304.035 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.167 local terms energy: -138.779538 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -448.652757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.652757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.652757 (E_RNA) where: Base-Base interactions energy: -301.873 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.018 local terms energy: -146.761716 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -417.751488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.751488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.751488 (E_RNA) where: Base-Base interactions energy: -284.594 where: short stacking energy: -127.707 Base-Backbone interact. energy: 0.755 local terms energy: -133.912014 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -34.839 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -401.091731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.091731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.091731 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -111.956 Base-Backbone interact. energy: -0.078 local terms energy: -129.566686 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -361.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.385837 (E_RNA) where: Base-Base interactions energy: -245.341 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.253 local terms energy: -115.792669 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -289.913493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.913493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.913493 (E_RNA) where: Base-Base interactions energy: -173.486 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.018 local terms energy: -116.409227 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -129.151039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.151039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.151039 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -35.515 Base-Backbone interact. energy: 0.659 local terms energy: -94.295250 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -9.213 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: 386 Temperature: 1.350000 Total energy: -127.894775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.894775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.894775 (E_RNA) where: Base-Base interactions energy: -46.541 where: short stacking energy: -38.699 Base-Backbone interact. energy: -0.266 local terms energy: -81.088164 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -481.270106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.270106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270106 (E_RNA) where: Base-Base interactions energy: -337.086 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.531 local terms energy: -143.653030 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -489.107751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.107751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107751 (E_RNA) where: Base-Base interactions energy: -340.920 where: short stacking energy: -143.827 Base-Backbone interact. energy: 0.210 local terms energy: -148.398166 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -443.568410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.568410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.568410 (E_RNA) where: Base-Base interactions energy: -301.457 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.531 local terms energy: -141.580865 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -425.848103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.848103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.848103 (E_RNA) where: Base-Base interactions energy: -296.029 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.103 local terms energy: -129.715878 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -38.328 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -413.816173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.816173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.816173 (E_RNA) where: Base-Base interactions energy: -289.088 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.037 local terms energy: -124.691608 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -427.311201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.311201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.311201 (E_RNA) where: Base-Base interactions energy: -282.208 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.234 local terms energy: -144.869352 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.249 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -376.762746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.762746 (E_RNA) where: Base-Base interactions energy: -256.410 where: short stacking energy: -100.559 Base-Backbone interact. energy: 1.171 local terms energy: -121.523924 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -303.041016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.041016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.041016 (E_RNA) where: Base-Base interactions energy: -194.588 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.245 local terms energy: -108.208630 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -128.020768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.020768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.020768 (E_RNA) where: Base-Base interactions energy: -45.132 where: short stacking energy: -43.779 Base-Backbone interact. energy: -0.083 local terms energy: -82.805163 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -137.046340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.046340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.046340 (E_RNA) where: Base-Base interactions energy: -60.276 where: short stacking energy: -45.421 Base-Backbone interact. energy: -0.453 local terms energy: -76.317262 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -472.327876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.327876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.327876 (E_RNA) where: Base-Base interactions energy: -326.356 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.516 local terms energy: -145.455449 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -484.587712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.587712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.587712 (E_RNA) where: Base-Base interactions energy: -331.746 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.527 local terms energy: -152.315204 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -438.645109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.645109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.645109 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.101 local terms energy: -133.205183 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -425.656260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.656260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.656260 (E_RNA) where: Base-Base interactions energy: -289.880 where: short stacking energy: -130.492 Base-Backbone interact. energy: 1.858 local terms energy: -137.633886 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -432.749105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.749105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749105 (E_RNA) where: Base-Base interactions energy: -290.513 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.104 local terms energy: -142.131973 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -424.049880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.049880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.049880 (E_RNA) where: Base-Base interactions energy: -283.178 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.268 local terms energy: -140.604289 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -43.400 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -377.312381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.312381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.312381 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.111 local terms energy: -122.463845 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -28.985 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -265.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.723497 (E_RNA) where: Base-Base interactions energy: -164.008 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.383 local terms energy: -101.331673 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -176.011630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.011630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.011630 (E_RNA) where: Base-Base interactions energy: -88.021 where: short stacking energy: -58.841 Base-Backbone interact. energy: -0.497 local terms energy: -87.493604 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -144.798149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.798149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.798149 (E_RNA) where: Base-Base interactions energy: -56.531 where: short stacking energy: -41.817 Base-Backbone interact. energy: 1.992 local terms energy: -90.259001 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.727 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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -474.024974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.024974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.024974 (E_RNA) where: Base-Base interactions energy: -334.974 where: short stacking energy: -127.081 Base-Backbone interact. energy: -1.341 local terms energy: -137.710735 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -453.842405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.842405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.842405 (E_RNA) where: Base-Base interactions energy: -302.705 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.005 local terms energy: -151.132140 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -43.343 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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -471.616136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.616136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.616136 (E_RNA) where: Base-Base interactions energy: -330.278 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.273 local terms energy: -141.065973 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -432.971660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.971660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.971660 (E_RNA) where: Base-Base interactions energy: -299.958 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.101 local terms energy: -132.912188 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -417.818407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.818407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.818407 (E_RNA) where: Base-Base interactions energy: -290.319 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.770 local terms energy: -126.729867 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -404.686065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.686065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.686065 (E_RNA) where: Base-Base interactions energy: -273.239 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.296 local terms energy: -131.150234 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -368.370845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.370845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.370845 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.172 local terms energy: -121.218898 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.020 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -256.661509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.661509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.661509 (E_RNA) where: Base-Base interactions energy: -153.535 where: short stacking energy: -79.923 Base-Backbone interact. energy: -1.079 local terms energy: -102.047598 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -166.324067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.324067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.324067 (E_RNA) where: Base-Base interactions energy: -73.119 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.346 local terms energy: -92.859272 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -9.255 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -138.787074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.787074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.787074 (E_RNA) where: Base-Base interactions energy: -37.876 where: short stacking energy: -29.696 Base-Backbone interact. energy: 1.592 local terms energy: -102.503520 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -483.605798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.605798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605798 (E_RNA) where: Base-Base interactions energy: -344.252 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.922 local terms energy: -138.431866 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -39.347 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: 390 Temperature: 0.950000 Total energy: -455.345852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.345852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.345852 (E_RNA) where: Base-Base interactions energy: -309.787 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.200 local terms energy: -145.359546 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -40.269 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -474.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036246 (E_RNA) where: Base-Base interactions energy: -330.738 where: short stacking energy: -131.597 Base-Backbone interact. energy: 0.763 local terms energy: -144.061122 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -411.122231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.122231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.122231 (E_RNA) where: Base-Base interactions energy: -273.586 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.509 local terms energy: -137.026460 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -31.140 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -417.372478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.372478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.372478 (E_RNA) where: Base-Base interactions energy: -276.270 where: short stacking energy: -138.047 Base-Backbone interact. energy: -1.801 local terms energy: -139.300792 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -39.054 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -402.412435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.412435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.412435 (E_RNA) where: Base-Base interactions energy: -280.183 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.395 local terms energy: -121.834504 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -14.925 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -374.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.817839 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -110.402 Base-Backbone interact. energy: 0.424 local terms energy: -121.581976 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -283.454172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.454172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.454172 (E_RNA) where: Base-Base interactions energy: -176.769 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.504 local terms energy: -106.181429 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -142.181523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.181523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.181523 (E_RNA) where: Base-Base interactions energy: -48.867 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.617 local terms energy: -92.696996 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -136.493515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.493515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.493515 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.882 local terms energy: -69.434736 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -476.851711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.851711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.851711 (E_RNA) where: Base-Base interactions energy: -320.841 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.804 local terms energy: -155.206227 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -484.182472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.182472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.182472 (E_RNA) where: Base-Base interactions energy: -342.238 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.402 local terms energy: -141.541862 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -439.855090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.855090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.855090 (E_RNA) where: Base-Base interactions energy: -289.963 where: short stacking energy: -140.542 Base-Backbone interact. energy: 0.180 local terms energy: -150.071837 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -415.516612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.516612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.516612 (E_RNA) where: Base-Base interactions energy: -279.691 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.029 local terms energy: -135.796324 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -31.844 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: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -415.765450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.765450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.765450 (E_RNA) where: Base-Base interactions energy: -281.363 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.898 local terms energy: -133.504355 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -35.650 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -363.753090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.753090 (E_RNA) where: Base-Base interactions energy: -245.947 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.067 local terms energy: -117.739901 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -396.403952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.403952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.403952 (E_RNA) where: Base-Base interactions energy: -266.670 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.210 local terms energy: -129.523861 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -288.014941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.014941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.014941 (E_RNA) where: Base-Base interactions energy: -190.519 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.541 local terms energy: -96.955493 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -143.866061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.866061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.866061 (E_RNA) where: Base-Base interactions energy: -62.368 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.296 local terms energy: -81.201684 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -6.710 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -127.929197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.929197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.929197 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -52.072 Base-Backbone interact. energy: 1.076 local terms energy: -75.577253 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -0.781 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: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -488.853792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.853792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.853792 (E_RNA) where: Base-Base interactions energy: -337.525 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.358 local terms energy: -150.971385 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -462.322681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.322681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.322681 (E_RNA) where: Base-Base interactions energy: -315.223 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.427 local terms energy: -146.672401 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -432.104088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.104088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.104088 (E_RNA) where: Base-Base interactions energy: -287.845 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.446 local terms energy: -143.812421 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -433.650502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.650502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.650502 (E_RNA) where: Base-Base interactions energy: -298.529 where: short stacking energy: -128.378 Base-Backbone interact. energy: 0.186 local terms energy: -135.308125 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.752 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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -412.011234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.011234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.011234 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -128.565 Base-Backbone interact. energy: -0.725 local terms energy: -137.921447 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -40.995 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -359.686342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.686342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.686342 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -102.613 Base-Backbone interact. energy: -0.807 local terms energy: -119.773724 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -30.857 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -410.786457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.786457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.786457 (E_RNA) where: Base-Base interactions energy: -270.741 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.070 local terms energy: -139.975444 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -306.175716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.175716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.175716 (E_RNA) where: Base-Base interactions energy: -198.969 where: short stacking energy: -95.236 Base-Backbone interact. energy: -0.169 local terms energy: -107.037779 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -226.485024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.485024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.485024 (E_RNA) where: Base-Base interactions energy: -122.169 where: short stacking energy: -71.404 Base-Backbone interact. energy: -1.140 local terms energy: -103.176236 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -143.636302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.636302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.636302 (E_RNA) where: Base-Base interactions energy: -51.346 where: short stacking energy: -47.830 Base-Backbone interact. energy: -0.335 local terms energy: -91.955531 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -492.507495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.507495 (E_RNA) where: Base-Base interactions energy: -342.183 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.543 local terms energy: -149.781778 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -465.022470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.022470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.022470 (E_RNA) where: Base-Base interactions energy: -319.316 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.356 local terms energy: -145.350217 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -39.320 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: 393 Temperature: 1.000000 Total energy: -431.610599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.610599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.610599 (E_RNA) where: Base-Base interactions energy: -287.074 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.301 local terms energy: -144.235915 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -430.820840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.820840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820840 (E_RNA) where: Base-Base interactions energy: -294.631 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.078 local terms energy: -136.111659 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -421.990108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.990108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.990108 (E_RNA) where: Base-Base interactions energy: -278.379 where: short stacking energy: -128.748 Base-Backbone interact. energy: 0.232 local terms energy: -143.842761 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -43.995 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -381.213834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.213834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.213834 (E_RNA) where: Base-Base interactions energy: -257.575 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.124 local terms energy: -123.515305 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -29.049 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -381.483065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.483065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.483065 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -112.612 Base-Backbone interact. energy: -0.185 local terms energy: -126.849987 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -354.321907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.321907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.321907 (E_RNA) where: Base-Base interactions energy: -237.494 where: short stacking energy: -93.665 Base-Backbone interact. energy: -0.653 local terms energy: -116.175576 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -205.801512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.801512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.801512 (E_RNA) where: Base-Base interactions energy: -106.797 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.730 local terms energy: -98.274185 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -9.769 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -147.137417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.137417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.137417 (E_RNA) where: Base-Base interactions energy: -67.736 where: short stacking energy: -65.242 Base-Backbone interact. energy: 0.628 local terms energy: -80.028997 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -491.488180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.488180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.488180 (E_RNA) where: Base-Base interactions energy: -336.264 where: short stacking energy: -139.476 Base-Backbone interact. energy: 0.489 local terms energy: -155.712522 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.533 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -456.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.062183 (E_RNA) where: Base-Base interactions energy: -312.535 where: short stacking energy: -132.942 Base-Backbone interact. energy: -0.564 local terms energy: -142.963380 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -452.499333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.499333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.499333 (E_RNA) where: Base-Base interactions energy: -305.920 where: short stacking energy: -137.474 Base-Backbone interact. energy: 0.948 local terms energy: -147.527311 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -438.869559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.869559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.869559 (E_RNA) where: Base-Base interactions energy: -297.644 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.010 local terms energy: -141.215363 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -43.950 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -412.635299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.635299 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -126.018 Base-Backbone interact. energy: -0.808 local terms energy: -146.208240 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -420.475824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.475824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.475824 (E_RNA) where: Base-Base interactions energy: -287.581 where: short stacking energy: -133.609 Base-Backbone interact. energy: 0.055 local terms energy: -132.949661 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -388.978924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.978924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978924 (E_RNA) where: Base-Base interactions energy: -247.303 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.074 local terms energy: -141.602281 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -339.790753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.790753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.790753 (E_RNA) where: Base-Base interactions energy: -217.778 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.717 local terms energy: -121.295127 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -143.184910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.184910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.184910 (E_RNA) where: Base-Base interactions energy: -59.088 where: short stacking energy: -39.084 Base-Backbone interact. energy: -0.729 local terms energy: -83.367739 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: 0.640 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -199.797184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.797184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.797184 (E_RNA) where: Base-Base interactions energy: -118.963 where: short stacking energy: -56.246 Base-Backbone interact. energy: -0.176 local terms energy: -80.657985 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -491.567016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.567016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.567016 (E_RNA) where: Base-Base interactions energy: -343.809 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.585 local terms energy: -147.172952 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -42.086 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: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -441.589855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.589855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.589855 (E_RNA) where: Base-Base interactions energy: -298.268 where: short stacking energy: -140.760 Base-Backbone interact. energy: 0.830 local terms energy: -144.151709 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -38.006 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -451.213841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.213841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.213841 (E_RNA) where: Base-Base interactions energy: -317.552 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.612 local terms energy: -133.050248 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -32.781 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -427.324146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.324146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.324146 (E_RNA) where: Base-Base interactions energy: -286.083 where: short stacking energy: -123.922 Base-Backbone interact. energy: -0.007 local terms energy: -141.234558 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -425.477280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.477280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.477280 (E_RNA) where: Base-Base interactions energy: -291.296 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.610 local terms energy: -133.570556 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -400.700733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.700733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.700733 (E_RNA) where: Base-Base interactions energy: -273.459 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.014 local terms energy: -127.227109 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -37.111 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -395.450476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.450476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450476 (E_RNA) where: Base-Base interactions energy: -261.873 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.166 local terms energy: -133.411341 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -34.964 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: 395 Temperature: 1.250000 Total energy: -313.327824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.327824 (E_RNA) where: Base-Base interactions energy: -200.064 where: short stacking energy: -83.922 Base-Backbone interact. energy: -0.399 local terms energy: -112.864689 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -21.193 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: 395 Temperature: 1.300000 Total energy: -129.639221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.639221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.639221 (E_RNA) where: Base-Base interactions energy: -54.028 where: short stacking energy: -36.771 Base-Backbone interact. energy: -1.796 local terms energy: -73.815346 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: 0.514 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -206.054105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.054105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.054105 (E_RNA) where: Base-Base interactions energy: -120.944 where: short stacking energy: -65.951 Base-Backbone interact. energy: -0.667 local terms energy: -84.443449 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -487.835013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.835013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.835013 (E_RNA) where: Base-Base interactions energy: -340.978 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.379 local terms energy: -146.477700 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -443.649727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.649727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.649727 (E_RNA) where: Base-Base interactions energy: -309.876 where: short stacking energy: -145.638 Base-Backbone interact. energy: 0.931 local terms energy: -134.704688 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -459.692510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.692510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.692510 (E_RNA) where: Base-Base interactions energy: -328.013 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.578 local terms energy: -131.101698 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -411.760681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.760681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.760681 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -132.184 Base-Backbone interact. energy: 0.371 local terms energy: -143.502693 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -417.129207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.129207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.129207 (E_RNA) where: Base-Base interactions energy: -288.530 where: short stacking energy: -134.826 Base-Backbone interact. energy: 1.096 local terms energy: -129.695833 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -409.263853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.263853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.263853 (E_RNA) where: Base-Base interactions energy: -273.809 where: short stacking energy: -127.546 Base-Backbone interact. energy: -0.071 local terms energy: -135.384256 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -393.410526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410526 (E_RNA) where: Base-Base interactions energy: -275.970 where: short stacking energy: -116.959 Base-Backbone interact. energy: -0.075 local terms energy: -117.365342 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -295.976346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.976346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.976346 (E_RNA) where: Base-Base interactions energy: -185.810 where: short stacking energy: -85.553 Base-Backbone interact. energy: 0.823 local terms energy: -110.989286 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -14.804 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -237.770265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.770265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.770265 (E_RNA) where: Base-Base interactions energy: -145.923 where: short stacking energy: -69.838 Base-Backbone interact. energy: -1.224 local terms energy: -90.624119 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -12.814 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -134.454817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.454817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.454817 (E_RNA) where: Base-Base interactions energy: -56.365 where: short stacking energy: -47.782 Base-Backbone interact. energy: 1.200 local terms energy: -79.289673 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -481.173014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.173014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173014 (E_RNA) where: Base-Base interactions energy: -343.656 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.512 local terms energy: -137.005026 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -454.728389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.728389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.728389 (E_RNA) where: Base-Base interactions energy: -313.248 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.364 local terms energy: -141.115595 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -38.341 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -422.839269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.839269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.839269 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.052 local terms energy: -134.818679 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -41.385 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: 397 Temperature: 1.050000 Total energy: -419.569944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.569944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.569944 (E_RNA) where: Base-Base interactions energy: -281.081 where: short stacking energy: -112.758 Base-Backbone interact. energy: -1.034 local terms energy: -137.455292 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -35.075 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -388.842974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.842974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.842974 (E_RNA) where: Base-Base interactions energy: -255.200 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.265 local terms energy: -133.377509 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -418.159571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.159571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.159571 (E_RNA) where: Base-Base interactions energy: -278.155 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.028 local terms energy: -139.976840 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -45.312 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -395.876433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.876433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.876433 (E_RNA) where: Base-Base interactions energy: -266.636 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.035 local terms energy: -129.206172 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.946 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -306.086466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.086466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.086466 (E_RNA) where: Base-Base interactions energy: -188.255 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.958 local terms energy: -116.873772 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -12.153 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: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -211.902645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.902645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.902645 (E_RNA) where: Base-Base interactions energy: -123.493 where: short stacking energy: -60.904 Base-Backbone interact. energy: -0.740 local terms energy: -87.669866 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -126.475880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.475880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.475880 (E_RNA) where: Base-Base interactions energy: -46.849 where: short stacking energy: -41.293 Base-Backbone interact. energy: 1.146 local terms energy: -80.772677 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -12.642 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -466.175502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.175502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.175502 (E_RNA) where: Base-Base interactions energy: -324.667 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.276 local terms energy: -141.232189 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -24.424 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: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -472.954974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.954974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.954974 (E_RNA) where: Base-Base interactions energy: -327.270 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.477 local terms energy: -145.207484 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -426.078497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.078497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.078497 (E_RNA) where: Base-Base interactions energy: -279.600 where: short stacking energy: -125.493 Base-Backbone interact. energy: -0.217 local terms energy: -146.261978 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -430.514926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.514926 (E_RNA) where: Base-Base interactions energy: -296.521 where: short stacking energy: -128.049 Base-Backbone interact. energy: -1.331 local terms energy: -132.662593 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -416.457686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.457686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.457686 (E_RNA) where: Base-Base interactions energy: -287.816 where: short stacking energy: -126.492 Base-Backbone interact. energy: 0.738 local terms energy: -129.379339 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -385.425837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.425837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.425837 (E_RNA) where: Base-Base interactions energy: -256.561 where: short stacking energy: -131.194 Base-Backbone interact. energy: 0.600 local terms energy: -129.465708 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -401.855238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.855238 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.084 local terms energy: -125.466997 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -33.889 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: 398 Temperature: 1.250000 Total energy: -310.708149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.708149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.708149 (E_RNA) where: Base-Base interactions energy: -192.771 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.234 local terms energy: -117.703105 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -209.647288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.647288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.647288 (E_RNA) where: Base-Base interactions energy: -122.509 where: short stacking energy: -63.979 Base-Backbone interact. energy: -0.887 local terms energy: -86.251851 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -9.390 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: 398 Temperature: 1.350000 Total energy: -127.794873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.794873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.794873 (E_RNA) where: Base-Base interactions energy: -54.041 where: short stacking energy: -50.199 Base-Backbone interact. energy: -0.054 local terms energy: -73.699775 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -472.073066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.073066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.073066 (E_RNA) where: Base-Base interactions energy: -328.394 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.078 local terms energy: -143.601214 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -472.220106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.220106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.220106 (E_RNA) where: Base-Base interactions energy: -328.394 where: short stacking energy: -139.341 Base-Backbone interact. energy: 1.634 local terms energy: -145.459257 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -419.998155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.998155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.998155 (E_RNA) where: Base-Base interactions energy: -283.680 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.035 local terms energy: -136.283870 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -33.597 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -416.645817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.645817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.645817 (E_RNA) where: Base-Base interactions energy: -285.158 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.369 local terms energy: -131.119410 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -30.013 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -424.288655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.288655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.288655 (E_RNA) where: Base-Base interactions energy: -286.894 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.680 local terms energy: -136.714673 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -376.843092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.843092 (E_RNA) where: Base-Base interactions energy: -259.231 where: short stacking energy: -124.194 Base-Backbone interact. energy: -0.275 local terms energy: -117.337890 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -30.649 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -413.883092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.883092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.883092 (E_RNA) where: Base-Base interactions energy: -281.799 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.882 local terms energy: -131.202004 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -40.620 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -312.810879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.810879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.810879 (E_RNA) where: Base-Base interactions energy: -189.986 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.910 local terms energy: -121.915534 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -23.458 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -207.912109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.912109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.912109 (E_RNA) where: Base-Base interactions energy: -132.265 where: short stacking energy: -64.405 Base-Backbone interact. energy: -0.334 local terms energy: -75.313236 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -138.193805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.193805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.193805 (E_RNA) where: Base-Base interactions energy: -54.793 where: short stacking energy: -52.838 Base-Backbone interact. energy: -0.250 local terms energy: -83.151130 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -478.463742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.463742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.463742 (E_RNA) where: Base-Base interactions energy: -323.699 where: short stacking energy: -140.018 Base-Backbone interact. energy: 0.037 local terms energy: -154.801355 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -40.678 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -458.513742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.513742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.513742 (E_RNA) where: Base-Base interactions energy: -317.463 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.249 local terms energy: -140.801896 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.759 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -431.510660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.510660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.510660 (E_RNA) where: Base-Base interactions energy: -291.022 where: short stacking energy: -124.097 Base-Backbone interact. energy: 0.301 local terms energy: -140.789394 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -32.453 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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -409.517329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.517329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.517329 (E_RNA) where: Base-Base interactions energy: -271.260 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.343 local terms energy: -137.914462 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -418.504154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.504154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.504154 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.417 local terms energy: -151.263225 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -365.618872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.618872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.618872 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -94.552 Base-Backbone interact. energy: 0.529 local terms energy: -120.880373 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -22.949 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: 400 Temperature: 1.200000 Total energy: -392.601813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.601813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.601813 (E_RNA) where: Base-Base interactions energy: -263.962 where: short stacking energy: -114.504 Base-Backbone interact. energy: 0.848 local terms energy: -129.488076 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -24.080 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -307.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.790554 (E_RNA) where: Base-Base interactions energy: -196.549 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.115 local terms energy: -111.127175 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -22.519 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -214.584735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.584735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.584735 (E_RNA) where: Base-Base interactions energy: -125.514 where: short stacking energy: -64.224 Base-Backbone interact. energy: 0.651 local terms energy: -89.721327 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -142.771991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.771991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.771991 (E_RNA) where: Base-Base interactions energy: -64.795 where: short stacking energy: -36.960 Base-Backbone interact. energy: 0.455 local terms energy: -78.432698 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -11.012 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -472.742455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.742455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.742455 (E_RNA) where: Base-Base interactions energy: -326.775 where: short stacking energy: -129.595 Base-Backbone interact. energy: -0.488 local terms energy: -145.479334 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.504 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -467.736425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.736425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.736425 (E_RNA) where: Base-Base interactions energy: -330.870 where: short stacking energy: -134.040 Base-Backbone interact. energy: 0.650 local terms energy: -137.517157 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -444.590559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.590559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.590559 (E_RNA) where: Base-Base interactions energy: -301.092 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.042 local terms energy: -143.456503 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -428.486778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.486778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.486778 (E_RNA) where: Base-Base interactions energy: -288.612 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.198 local terms energy: -139.676765 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -415.401665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.401665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.401665 (E_RNA) where: Base-Base interactions energy: -278.087 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.055 local terms energy: -137.259286 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -392.718802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.718802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.718802 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -119.683 Base-Backbone interact. energy: -0.028 local terms energy: -128.970046 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -14.405 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -360.457966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.457966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.457966 (E_RNA) where: Base-Base interactions energy: -246.591 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.862 local terms energy: -113.005200 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -292.458791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.458791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.458791 (E_RNA) where: Base-Base interactions energy: -185.336 where: short stacking energy: -88.983 Base-Backbone interact. energy: 1.108 local terms energy: -108.230746 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -21.207 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -211.904464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.904464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.904464 (E_RNA) where: Base-Base interactions energy: -108.440 where: short stacking energy: -61.850 Base-Backbone interact. energy: -0.381 local terms energy: -103.083743 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -9.552 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -138.926643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.926643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.926643 (E_RNA) where: Base-Base interactions energy: -57.723 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.284 local terms energy: -80.919522 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -484.745719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.745719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.745719 (E_RNA) where: Base-Base interactions energy: -330.537 where: short stacking energy: -140.399 Base-Backbone interact. energy: 0.397 local terms energy: -154.605689 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -474.902102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.902102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.902102 (E_RNA) where: Base-Base interactions energy: -329.895 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.390 local terms energy: -144.616573 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -38.495 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -434.233854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.233854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.233854 (E_RNA) where: Base-Base interactions energy: -291.591 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.137 local terms energy: -142.506466 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -425.770015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.770015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.770015 (E_RNA) where: Base-Base interactions energy: -284.190 where: short stacking energy: -131.986 Base-Backbone interact. energy: -0.173 local terms energy: -141.407174 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -397.238148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.238148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.238148 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.113 local terms energy: -136.721178 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -396.428204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.428204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.428204 (E_RNA) where: Base-Base interactions energy: -263.243 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.029 local terms energy: -133.155795 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -33.600 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -354.203251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.203251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.203251 (E_RNA) where: Base-Base interactions energy: -224.039 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.424 local terms energy: -129.740385 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -242.788651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.788651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.788651 (E_RNA) where: Base-Base interactions energy: -142.569 where: short stacking energy: -72.031 Base-Backbone interact. energy: -0.126 local terms energy: -100.092737 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -12.944 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -217.377970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.377970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.377970 (E_RNA) where: Base-Base interactions energy: -129.002 where: short stacking energy: -69.615 Base-Backbone interact. energy: 1.285 local terms energy: -89.661154 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -134.024937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.024937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.024937 (E_RNA) where: Base-Base interactions energy: -55.918 where: short stacking energy: -45.095 Base-Backbone interact. energy: 0.494 local terms energy: -78.600991 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: 3.090 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -495.682163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.682163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.682163 (E_RNA) where: Base-Base interactions energy: -336.991 where: short stacking energy: -143.775 Base-Backbone interact. energy: -1.213 local terms energy: -157.478765 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -39.999 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: 403 Temperature: 0.950000 Total energy: -462.061417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.061417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.061417 (E_RNA) where: Base-Base interactions energy: -324.277 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.068 local terms energy: -137.716406 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -426.444707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.444707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.444707 (E_RNA) where: Base-Base interactions energy: -285.907 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.192 local terms energy: -140.346143 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -440.004151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.004151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.004151 (E_RNA) where: Base-Base interactions energy: -302.545 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.391 local terms energy: -137.068173 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -42.871 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: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -392.282227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.282227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.282227 (E_RNA) where: Base-Base interactions energy: -263.033 where: short stacking energy: -106.221 Base-Backbone interact. energy: 0.252 local terms energy: -129.501416 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -401.131560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.131560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.131560 (E_RNA) where: Base-Base interactions energy: -274.038 where: short stacking energy: -125.983 Base-Backbone interact. energy: -0.260 local terms energy: -126.833785 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -351.935506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.935506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.935506 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -103.143 Base-Backbone interact. energy: 3.165 local terms energy: -113.863724 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -23.872 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: 403 Temperature: 1.250000 Total energy: -280.288103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.288103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.288103 (E_RNA) where: Base-Base interactions energy: -175.053 where: short stacking energy: -75.638 Base-Backbone interact. energy: -0.382 local terms energy: -104.853092 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -18.889 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -217.486582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.486582 (E_RNA) where: Base-Base interactions energy: -130.581 where: short stacking energy: -66.124 Base-Backbone interact. energy: -0.405 local terms energy: -86.500345 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -2.667 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -186.317769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.317769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.317769 (E_RNA) where: Base-Base interactions energy: -96.889 where: short stacking energy: -53.932 Base-Backbone interact. energy: 1.885 local terms energy: -91.313399 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -7.857 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -480.751543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.751543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751543 (E_RNA) where: Base-Base interactions energy: -331.382 where: short stacking energy: -140.864 Base-Backbone interact. energy: 1.561 local terms energy: -150.930289 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -42.320 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -462.709721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.709721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.709721 (E_RNA) where: Base-Base interactions energy: -326.110 where: short stacking energy: -134.420 Base-Backbone interact. energy: 0.241 local terms energy: -136.841007 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -447.211737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.211737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.211737 (E_RNA) where: Base-Base interactions energy: -308.549 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.020 local terms energy: -138.642653 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -420.057409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.057409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.057409 (E_RNA) where: Base-Base interactions energy: -289.242 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.097 local terms energy: -130.718136 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -24.386 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -425.731966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.731966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.731966 (E_RNA) where: Base-Base interactions energy: -297.722 where: short stacking energy: -134.936 Base-Backbone interact. energy: -0.118 local terms energy: -127.891668 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -387.873121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.873121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.873121 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.779 local terms energy: -125.305247 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -29.503 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -357.100332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.100332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.100332 (E_RNA) where: Base-Base interactions energy: -232.538 where: short stacking energy: -109.795 Base-Backbone interact. energy: -0.398 local terms energy: -124.164591 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -238.197263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.197263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.197263 (E_RNA) where: Base-Base interactions energy: -139.000 where: short stacking energy: -72.717 Base-Backbone interact. energy: -2.239 local terms energy: -96.957576 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -213.532553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.532553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.532553 (E_RNA) where: Base-Base interactions energy: -121.834 where: short stacking energy: -52.695 Base-Backbone interact. energy: 3.540 local terms energy: -95.238899 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -152.386422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.386422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.386422 (E_RNA) where: Base-Base interactions energy: -62.081 where: short stacking energy: -39.525 Base-Backbone interact. energy: -0.289 local terms energy: -90.016309 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -478.593719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.593719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.593719 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -140.423 Base-Backbone interact. energy: 2.028 local terms energy: -144.062834 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -451.852663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.852663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.852663 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.020 local terms energy: -142.787563 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.670 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: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -459.502401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.502401 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.109 local terms energy: -134.175569 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -424.468007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.468007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.468007 (E_RNA) where: Base-Base interactions energy: -287.425 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.293 local terms energy: -136.750032 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -429.746354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.746354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.746354 (E_RNA) where: Base-Base interactions energy: -290.381 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.115 local terms energy: -139.250094 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -35.605 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -374.501263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.501263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.501263 (E_RNA) where: Base-Base interactions energy: -247.165 where: short stacking energy: -115.491 Base-Backbone interact. energy: -0.353 local terms energy: -126.983319 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -370.316917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.316917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316917 (E_RNA) where: Base-Base interactions energy: -252.768 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.198 local terms energy: -117.350733 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -236.485211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.485211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.485211 (E_RNA) where: Base-Base interactions energy: -139.218 where: short stacking energy: -77.153 Base-Backbone interact. energy: 1.075 local terms energy: -98.341626 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -234.225490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.225490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.225490 (E_RNA) where: Base-Base interactions energy: -141.405 where: short stacking energy: -52.114 Base-Backbone interact. energy: -0.718 local terms energy: -92.102214 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -137.690549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.690549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.690549 (E_RNA) where: Base-Base interactions energy: -53.591 where: short stacking energy: -45.993 Base-Backbone interact. energy: 0.459 local terms energy: -84.557770 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -8.931 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: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -480.207722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.207722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.207722 (E_RNA) where: Base-Base interactions energy: -332.296 where: short stacking energy: -137.585 Base-Backbone interact. energy: -1.086 local terms energy: -146.825626 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -458.154930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.154930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.154930 (E_RNA) where: Base-Base interactions energy: -309.778 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.014 local terms energy: -148.363455 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -41.946 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -465.236498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.236498 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.409 local terms energy: -128.451008 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.637 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -424.417606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.417606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.417606 (E_RNA) where: Base-Base interactions energy: -276.167 where: short stacking energy: -124.861 Base-Backbone interact. energy: -0.156 local terms energy: -148.094141 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -410.477320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.477320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.477320 (E_RNA) where: Base-Base interactions energy: -282.943 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.210 local terms energy: -127.324046 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -32.057 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: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -363.867146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.867146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.867146 (E_RNA) where: Base-Base interactions energy: -259.393 where: short stacking energy: -119.918 Base-Backbone interact. energy: -0.879 local terms energy: -103.594596 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.033 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -381.805194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.805194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.805194 (E_RNA) where: Base-Base interactions energy: -275.057 where: short stacking energy: -123.500 Base-Backbone interact. energy: 0.928 local terms energy: -107.676531 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -32.328 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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -228.837375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.837375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837375 (E_RNA) where: Base-Base interactions energy: -122.346 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.200 local terms energy: -106.291794 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -9.867 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -221.496387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.496387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496387 (E_RNA) where: Base-Base interactions energy: -128.725 where: short stacking energy: -65.948 Base-Backbone interact. energy: 0.120 local terms energy: -92.891912 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -21.134 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -124.035748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.035748 (E_RNA) where: Base-Base interactions energy: -57.554 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.083 local terms energy: -66.398874 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -483.522246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.522246 (E_RNA) where: Base-Base interactions energy: -337.942 where: short stacking energy: -138.715 Base-Backbone interact. energy: 0.282 local terms energy: -145.862905 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -445.263971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.263971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.263971 (E_RNA) where: Base-Base interactions energy: -308.364 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.175 local terms energy: -136.725448 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -466.889525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.889525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.889525 (E_RNA) where: Base-Base interactions energy: -328.834 where: short stacking energy: -132.477 Base-Backbone interact. energy: -0.471 local terms energy: -137.585464 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -432.785162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.785162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.785162 (E_RNA) where: Base-Base interactions energy: -291.882 where: short stacking energy: -133.655 Base-Backbone interact. energy: 0.763 local terms energy: -141.665642 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -41.380 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -417.906745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.906745 (E_RNA) where: Base-Base interactions energy: -280.885 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.018 local terms energy: -137.003620 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -388.351096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.351096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.351096 (E_RNA) where: Base-Base interactions energy: -274.026 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.599 local terms energy: -113.726821 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -363.971381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.971381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.971381 (E_RNA) where: Base-Base interactions energy: -258.402 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.773 local terms energy: -104.795977 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -31.033 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -229.070804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.070804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.070804 (E_RNA) where: Base-Base interactions energy: -131.977 where: short stacking energy: -69.926 Base-Backbone interact. energy: -0.666 local terms energy: -96.427586 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -9.336 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -223.650173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.650173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.650173 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -64.065 Base-Backbone interact. energy: -0.166 local terms energy: -87.454635 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -9.308 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -134.718901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.718901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.718901 (E_RNA) where: Base-Base interactions energy: -48.591 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.435 local terms energy: -85.693141 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -469.818455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.818455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.818455 (E_RNA) where: Base-Base interactions energy: -319.348 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.222 local terms energy: -150.248423 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -487.791005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.791005 (E_RNA) where: Base-Base interactions energy: -336.263 where: short stacking energy: -142.353 Base-Backbone interact. energy: 0.158 local terms energy: -151.686575 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -40.889 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: 408 Temperature: 1.000000 Total energy: -468.715538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.715538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.715538 (E_RNA) where: Base-Base interactions energy: -337.324 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.623 local terms energy: -130.767956 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -428.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.102619 (E_RNA) where: Base-Base interactions energy: -291.586 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.003 local terms energy: -136.513231 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.055 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -374.349772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.349772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.349772 (E_RNA) where: Base-Base interactions energy: -252.089 where: short stacking energy: -115.441 Base-Backbone interact. energy: 0.099 local terms energy: -122.360161 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -399.404564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.404564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.404564 (E_RNA) where: Base-Base interactions energy: -272.265 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.059 local terms energy: -127.081429 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -371.394198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.394198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.394198 (E_RNA) where: Base-Base interactions energy: -249.207 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.020 local terms energy: -122.167198 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -217.888396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.888396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888396 (E_RNA) where: Base-Base interactions energy: -113.305 where: short stacking energy: -63.026 Base-Backbone interact. energy: -0.217 local terms energy: -104.366396 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -263.444318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.444318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.444318 (E_RNA) where: Base-Base interactions energy: -150.428 where: short stacking energy: -80.354 Base-Backbone interact. energy: -0.212 local terms energy: -112.804362 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -180.194884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.194884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.194884 (E_RNA) where: Base-Base interactions energy: -95.926 where: short stacking energy: -57.347 Base-Backbone interact. energy: -0.568 local terms energy: -83.701193 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -15.472 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -455.090176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.090176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.090176 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -132.123 Base-Backbone interact. energy: -0.705 local terms energy: -140.231441 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.532 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -473.576189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576189 (E_RNA) where: Base-Base interactions energy: -342.765 where: short stacking energy: -145.526 Base-Backbone interact. energy: 1.653 local terms energy: -132.463452 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -465.788539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.788539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.788539 (E_RNA) where: Base-Base interactions energy: -334.933 where: short stacking energy: -136.323 Base-Backbone interact. energy: 6.118 local terms energy: -136.973482 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -441.960871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.960871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.960871 (E_RNA) where: Base-Base interactions energy: -294.807 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.011 local terms energy: -147.142993 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.981 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -397.974988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.974988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.974988 (E_RNA) where: Base-Base interactions energy: -268.306 where: short stacking energy: -124.528 Base-Backbone interact. energy: -0.305 local terms energy: -129.364184 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -33.945 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: 409 Temperature: 1.150000 Total energy: -382.210468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.210468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.210468 (E_RNA) where: Base-Base interactions energy: -251.998 where: short stacking energy: -110.976 Base-Backbone interact. energy: -0.018 local terms energy: -130.194180 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -408.101568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.101568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.101568 (E_RNA) where: Base-Base interactions energy: -284.635 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.319 local terms energy: -123.147941 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -42.145 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: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -254.407222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.407222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.407222 (E_RNA) where: Base-Base interactions energy: -142.598 where: short stacking energy: -64.631 Base-Backbone interact. energy: -0.171 local terms energy: -111.638207 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -15.109 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: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -255.764119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.764119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.764119 (E_RNA) where: Base-Base interactions energy: -152.762 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.022 local terms energy: -102.980010 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -15.611 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: 409 Temperature: 1.350000 Total energy: -125.196475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.196475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.196475 (E_RNA) where: Base-Base interactions energy: -37.677 where: short stacking energy: -35.057 Base-Backbone interact. energy: 0.107 local terms energy: -87.626842 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -489.222337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.222337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.222337 (E_RNA) where: Base-Base interactions energy: -342.836 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.439 local terms energy: -145.947387 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -454.088348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.088348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.088348 (E_RNA) where: Base-Base interactions energy: -317.838 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.117 local terms energy: -136.133396 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -448.921823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.921823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.921823 (E_RNA) where: Base-Base interactions energy: -312.669 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.004 local terms energy: -136.249081 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -45.525 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -442.949156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.949156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.949156 (E_RNA) where: Base-Base interactions energy: -320.449 where: short stacking energy: -126.687 Base-Backbone interact. energy: 0.062 local terms energy: -122.562769 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -401.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.311911 (E_RNA) where: Base-Base interactions energy: -272.703 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.395 local terms energy: -128.214278 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -356.889237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.889237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.889237 (E_RNA) where: Base-Base interactions energy: -238.962 where: short stacking energy: -99.302 Base-Backbone interact. energy: -2.477 local terms energy: -115.450190 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -376.450023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.450023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.450023 (E_RNA) where: Base-Base interactions energy: -257.730 where: short stacking energy: -110.721 Base-Backbone interact. energy: 1.133 local terms energy: -119.853206 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -33.788 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -227.998351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.998351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.998351 (E_RNA) where: Base-Base interactions energy: -151.473 where: short stacking energy: -69.273 Base-Backbone interact. energy: 4.500 local terms energy: -81.025502 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -188.225992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.225992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.225992 (E_RNA) where: Base-Base interactions energy: -99.683 where: short stacking energy: -61.721 Base-Backbone interact. energy: -0.249 local terms energy: -88.293348 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -134.032648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.032648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.032648 (E_RNA) where: Base-Base interactions energy: -42.431 where: short stacking energy: -35.192 Base-Backbone interact. energy: -0.104 local terms energy: -91.497826 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -484.457802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.457802 (E_RNA) where: Base-Base interactions energy: -325.769 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.696 local terms energy: -157.992492 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -452.699712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.699712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.699712 (E_RNA) where: Base-Base interactions energy: -311.311 where: short stacking energy: -134.754 Base-Backbone interact. energy: -0.048 local terms energy: -141.341179 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -39.396 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -446.858260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.858260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.858260 (E_RNA) where: Base-Base interactions energy: -306.895 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.469 local terms energy: -139.493932 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -44.107 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -448.643081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.643081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.643081 (E_RNA) where: Base-Base interactions energy: -319.363 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.030 local terms energy: -129.250394 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -398.698826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.698826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.698826 (E_RNA) where: Base-Base interactions energy: -275.067 where: short stacking energy: -119.257 Base-Backbone interact. energy: -0.179 local terms energy: -123.453121 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -388.747795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.747795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.747795 (E_RNA) where: Base-Base interactions energy: -261.243 where: short stacking energy: -112.157 Base-Backbone interact. energy: 0.903 local terms energy: -128.407884 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -339.115704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.115704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.115704 (E_RNA) where: Base-Base interactions energy: -228.132 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.526 local terms energy: -110.457891 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -244.777249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.777249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.777249 (E_RNA) where: Base-Base interactions energy: -144.064 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.443 local terms energy: -100.269853 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -233.166796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.166796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.166796 (E_RNA) where: Base-Base interactions energy: -140.693 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.443 local terms energy: -92.030983 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -133.025799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.025799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.025799 (E_RNA) where: Base-Base interactions energy: -55.982 where: short stacking energy: -50.832 Base-Backbone interact. energy: 0.310 local terms energy: -77.353740 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -481.964300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.964300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964300 (E_RNA) where: Base-Base interactions energy: -333.872 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.917 local terms energy: -147.174941 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -40.041 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -468.363837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.363837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363837 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.078 local terms energy: -144.421120 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -470.138051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.138051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.138051 (E_RNA) where: Base-Base interactions energy: -331.300 where: short stacking energy: -129.707 Base-Backbone interact. energy: 1.217 local terms energy: -140.055127 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -39.195 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -434.081839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.081839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.081839 (E_RNA) where: Base-Base interactions energy: -290.825 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.290 local terms energy: -142.966939 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -400.745130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.745130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.745130 (E_RNA) where: Base-Base interactions energy: -269.569 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.033 local terms energy: -131.143157 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -407.068347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.068347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.068347 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -127.162 Base-Backbone interact. energy: 0.835 local terms energy: -135.728316 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -35.500 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: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -370.505386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.505386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.505386 (E_RNA) where: Base-Base interactions energy: -246.658 where: short stacking energy: -113.570 Base-Backbone interact. energy: -1.767 local terms energy: -122.080236 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -299.994108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.994108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.994108 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -92.753 Base-Backbone interact. energy: -1.430 local terms energy: -105.634984 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -250.566453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.566453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.566453 (E_RNA) where: Base-Base interactions energy: -143.408 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.415 local terms energy: -106.743429 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -120.582002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.582002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.582002 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -40.699 Base-Backbone interact. energy: -0.243 local terms energy: -79.640172 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: 2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -494.420749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.420749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.420749 (E_RNA) where: Base-Base interactions energy: -344.304 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.329 local terms energy: -149.788092 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -448.025784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.025784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.025784 (E_RNA) where: Base-Base interactions energy: -297.389 where: short stacking energy: -147.586 Base-Backbone interact. energy: 0.407 local terms energy: -151.044508 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -462.350946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.350946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.350946 (E_RNA) where: Base-Base interactions energy: -325.160 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.700 local terms energy: -136.491413 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -438.047583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.047583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.047583 (E_RNA) where: Base-Base interactions energy: -298.628 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.225 local terms energy: -139.194734 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -42.107 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -428.963598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.963598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.963598 (E_RNA) where: Base-Base interactions energy: -282.380 where: short stacking energy: -134.358 Base-Backbone interact. energy: -0.260 local terms energy: -146.323516 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -367.966568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.966568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.966568 (E_RNA) where: Base-Base interactions energy: -251.225 where: short stacking energy: -111.087 Base-Backbone interact. energy: 0.111 local terms energy: -116.852095 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -29.823 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -377.348114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.348114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.348114 (E_RNA) where: Base-Base interactions energy: -262.416 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.192 local terms energy: -114.740192 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -27.949 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -313.019228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.019228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.019228 (E_RNA) where: Base-Base interactions energy: -203.283 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.206 local terms energy: -109.529584 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -231.329131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.329131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.329131 (E_RNA) where: Base-Base interactions energy: -137.121 where: short stacking energy: -66.473 Base-Backbone interact. energy: -0.415 local terms energy: -93.793442 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -13.769 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -132.739055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.739055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.739055 (E_RNA) where: Base-Base interactions energy: -45.293 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.277 local terms energy: -87.168880 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: 3.356 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: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -485.915812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.915812 (E_RNA) where: Base-Base interactions energy: -330.567 where: short stacking energy: -134.438 Base-Backbone interact. energy: -1.210 local terms energy: -154.138692 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -456.872565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.872565 (E_RNA) where: Base-Base interactions energy: -309.249 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.314 local terms energy: -147.309086 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -440.525840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.525840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.525840 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.898 local terms energy: -134.325014 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -42.298 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -455.330289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330289 (E_RNA) where: Base-Base interactions energy: -319.283 where: short stacking energy: -123.127 Base-Backbone interact. energy: -0.786 local terms energy: -135.261398 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -416.885666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.885666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.885666 (E_RNA) where: Base-Base interactions energy: -281.139 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.148 local terms energy: -135.598452 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -363.895144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.895144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.895144 (E_RNA) where: Base-Base interactions energy: -239.615 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.227 local terms energy: -124.052646 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -374.953585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.953585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.953585 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -108.032 Base-Backbone interact. energy: -1.100 local terms energy: -123.537451 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -284.655555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.655555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.655555 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.570 local terms energy: -98.626656 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -261.910131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.910131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.910131 (E_RNA) where: Base-Base interactions energy: -156.398 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.940 local terms energy: -104.572214 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -141.078404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.078404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.078404 (E_RNA) where: Base-Base interactions energy: -47.086 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.281 local terms energy: -93.711346 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -485.099297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099297 (E_RNA) where: Base-Base interactions energy: -344.343 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.540 local terms energy: -140.216644 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -461.405969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.405969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.405969 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.086 local terms energy: -152.953824 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -428.956322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.956322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.956322 (E_RNA) where: Base-Base interactions energy: -287.442 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.001 local terms energy: -141.513362 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -447.908648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.908648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.908648 (E_RNA) where: Base-Base interactions energy: -310.146 where: short stacking energy: -119.665 Base-Backbone interact. energy: 0.231 local terms energy: -137.993529 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -418.701034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.701034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.701034 (E_RNA) where: Base-Base interactions energy: -271.891 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.803 local terms energy: -146.007253 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -18.888 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -360.571055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.571055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571055 (E_RNA) where: Base-Base interactions energy: -251.429 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.342 local terms energy: -108.800288 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -11.941 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -335.937529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.937529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.937529 (E_RNA) where: Base-Base interactions energy: -217.438 where: short stacking energy: -101.772 Base-Backbone interact. energy: 0.337 local terms energy: -118.836484 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.404 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: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -259.550458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.550458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.550458 (E_RNA) where: Base-Base interactions energy: -153.903 where: short stacking energy: -86.083 Base-Backbone interact. energy: 0.806 local terms energy: -106.453438 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -279.730335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.730335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.730335 (E_RNA) where: Base-Base interactions energy: -171.678 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.119 local terms energy: -107.934055 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -24.538 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -140.816022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.816022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.816022 (E_RNA) where: Base-Base interactions energy: -66.209 where: short stacking energy: -28.762 Base-Backbone interact. energy: -0.555 local terms energy: -74.052401 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -486.399816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.399816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.399816 (E_RNA) where: Base-Base interactions energy: -334.886 where: short stacking energy: -143.149 Base-Backbone interact. energy: -1.113 local terms energy: -150.401473 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -44.298 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -469.884158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.884158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.884158 (E_RNA) where: Base-Base interactions energy: -317.094 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.023 local terms energy: -152.767115 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -460.453337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.453337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.453337 (E_RNA) where: Base-Base interactions energy: -316.383 where: short stacking energy: -127.888 Base-Backbone interact. energy: -1.297 local terms energy: -142.773316 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -426.036234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.036234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.036234 (E_RNA) where: Base-Base interactions energy: -292.430 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.305 local terms energy: -133.300722 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -40.047 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -417.265841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.265841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.265841 (E_RNA) where: Base-Base interactions energy: -280.118 where: short stacking energy: -125.701 Base-Backbone interact. energy: 0.008 local terms energy: -137.156121 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -392.853158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.853158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.853158 (E_RNA) where: Base-Base interactions energy: -275.884 where: short stacking energy: -117.061 Base-Backbone interact. energy: 0.462 local terms energy: -117.430461 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -32.800 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -311.024021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.024021 (E_RNA) where: Base-Base interactions energy: -191.569 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.217 local terms energy: -119.238063 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -269.469934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.469934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.469934 (E_RNA) where: Base-Base interactions energy: -165.533 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.376 local terms energy: -103.560972 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -280.219452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.219452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.219452 (E_RNA) where: Base-Base interactions energy: -173.736 where: short stacking energy: -78.660 Base-Backbone interact. energy: -1.092 local terms energy: -105.391943 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -21.929 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: 416 Temperature: 1.350000 Total energy: -154.891476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.891476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.891476 (E_RNA) where: Base-Base interactions energy: -78.355 where: short stacking energy: -52.088 Base-Backbone interact. energy: -0.346 local terms energy: -76.190341 where: bonds (distance) C4'-P energy: -9.256 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -6.827 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -480.355807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.355807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.355807 (E_RNA) where: Base-Base interactions energy: -334.468 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.674 local terms energy: -145.214243 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -38.880 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: 417 Temperature: 0.950000 Total energy: -466.695677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.695677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.695677 (E_RNA) where: Base-Base interactions energy: -315.082 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.050 local terms energy: -151.563549 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -451.859854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.859854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.859854 (E_RNA) where: Base-Base interactions energy: -319.647 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.414 local terms energy: -131.799108 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -431.665474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.665474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.665474 (E_RNA) where: Base-Base interactions energy: -297.814 where: short stacking energy: -134.568 Base-Backbone interact. energy: -0.140 local terms energy: -133.711606 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -397.427955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.427955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.427955 (E_RNA) where: Base-Base interactions energy: -272.713 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.120 local terms energy: -124.594900 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -35.107 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -380.415562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.415562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.415562 (E_RNA) where: Base-Base interactions energy: -257.783 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.728 local terms energy: -121.905075 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.770 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -318.499125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.499125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.499125 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.082 local terms energy: -98.952751 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -22.520 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -300.095052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.095052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.095052 (E_RNA) where: Base-Base interactions energy: -202.158 where: short stacking energy: -82.655 Base-Backbone interact. energy: -0.547 local terms energy: -97.389837 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -17.857 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -297.053718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.053718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.053718 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.055 local terms energy: -96.109882 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -132.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.139104 (E_RNA) where: Base-Base interactions energy: -47.984 where: short stacking energy: -46.485 Base-Backbone interact. energy: -0.506 local terms energy: -83.649900 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: 3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -488.690765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.690765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.690765 (E_RNA) where: Base-Base interactions energy: -329.459 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.494 local terms energy: -158.737081 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -452.515666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.515666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.515666 (E_RNA) where: Base-Base interactions energy: -302.668 where: short stacking energy: -144.553 Base-Backbone interact. energy: -0.053 local terms energy: -149.794554 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -455.131458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.131458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.131458 (E_RNA) where: Base-Base interactions energy: -323.218 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.147 local terms energy: -131.765913 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -436.768240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.768240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.768240 (E_RNA) where: Base-Base interactions energy: -290.770 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.014 local terms energy: -145.984511 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -41.980 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -393.503316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.503316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.503316 (E_RNA) where: Base-Base interactions energy: -267.650 where: short stacking energy: -111.559 Base-Backbone interact. energy: -1.156 local terms energy: -124.696719 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -398.089748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.089748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.089748 (E_RNA) where: Base-Base interactions energy: -264.145 where: short stacking energy: -118.790 Base-Backbone interact. energy: -0.722 local terms energy: -133.221975 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -361.567428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.567428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.567428 (E_RNA) where: Base-Base interactions energy: -248.789 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.971 local terms energy: -111.807851 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -319.384731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.384731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.384731 (E_RNA) where: Base-Base interactions energy: -207.536 where: short stacking energy: -93.991 Base-Backbone interact. energy: 2.788 local terms energy: -114.637399 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -13.768 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -221.284020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.284020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.284020 (E_RNA) where: Base-Base interactions energy: -122.081 where: short stacking energy: -59.645 Base-Backbone interact. energy: -0.102 local terms energy: -99.101377 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -10.812 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -137.061106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.061106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.061106 (E_RNA) where: Base-Base interactions energy: -50.712 where: short stacking energy: -45.075 Base-Backbone interact. energy: -0.539 local terms energy: -85.810038 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -2.910 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -487.464485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.464485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.464485 (E_RNA) where: Base-Base interactions energy: -340.260 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.454 local terms energy: -146.750263 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -456.192611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.192611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.192611 (E_RNA) where: Base-Base interactions energy: -301.259 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.063 local terms energy: -154.869805 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -453.989142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.989142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.989142 (E_RNA) where: Base-Base interactions energy: -315.936 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.173 local terms energy: -137.879923 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -441.585457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.585457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.585457 (E_RNA) where: Base-Base interactions energy: -296.990 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.218 local terms energy: -144.376650 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -44.788 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -385.734489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.734489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.734489 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.436 local terms energy: -125.899957 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -418.107743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.107743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.107743 (E_RNA) where: Base-Base interactions energy: -290.239 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.632 local terms energy: -127.236415 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -358.625911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.625911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.625911 (E_RNA) where: Base-Base interactions energy: -246.705 where: short stacking energy: -104.747 Base-Backbone interact. energy: -0.080 local terms energy: -111.841400 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -312.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.933582 (E_RNA) where: Base-Base interactions energy: -215.296 where: short stacking energy: -89.382 Base-Backbone interact. energy: 0.962 local terms energy: -98.599125 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -209.882248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.882248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.882248 (E_RNA) where: Base-Base interactions energy: -123.546 where: short stacking energy: -70.576 Base-Backbone interact. energy: -0.166 local terms energy: -86.169677 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -11.352 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -134.620794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.620794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.620794 (E_RNA) where: Base-Base interactions energy: -61.667 where: short stacking energy: -38.351 Base-Backbone interact. energy: -1.035 local terms energy: -71.918859 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -483.317178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.317178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.317178 (E_RNA) where: Base-Base interactions energy: -336.988 where: short stacking energy: -143.788 Base-Backbone interact. energy: 0.885 local terms energy: -147.213775 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -41.857 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -467.591594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.591594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591594 (E_RNA) where: Base-Base interactions energy: -312.233 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.055 local terms energy: -155.303877 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -429.498099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.498099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.498099 (E_RNA) where: Base-Base interactions energy: -284.035 where: short stacking energy: -133.835 Base-Backbone interact. energy: 0.594 local terms energy: -146.057163 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -441.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.852755 (E_RNA) where: Base-Base interactions energy: -305.541 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.929 local terms energy: -135.382700 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -34.115 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -414.076478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.076478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.076478 (E_RNA) where: Base-Base interactions energy: -275.004 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.099 local terms energy: -138.972915 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -384.482520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.482520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.482520 (E_RNA) where: Base-Base interactions energy: -259.473 where: short stacking energy: -112.995 Base-Backbone interact. energy: -1.001 local terms energy: -124.009054 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -383.766105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.766105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.766105 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -124.722 Base-Backbone interact. energy: -0.549 local terms energy: -126.021000 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -266.309732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.309732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.309732 (E_RNA) where: Base-Base interactions energy: -158.845 where: short stacking energy: -70.866 Base-Backbone interact. energy: 2.519 local terms energy: -109.983755 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -229.965115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.965115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965115 (E_RNA) where: Base-Base interactions energy: -144.424 where: short stacking energy: -73.616 Base-Backbone interact. energy: 1.720 local terms energy: -87.260575 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -125.440253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.440253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.440253 (E_RNA) where: Base-Base interactions energy: -33.415 where: short stacking energy: -29.910 Base-Backbone interact. energy: 0.426 local terms energy: -92.451451 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -491.052249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052249 (E_RNA) where: Base-Base interactions energy: -334.454 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.615 local terms energy: -155.983138 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -455.094092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.094092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.094092 (E_RNA) where: Base-Base interactions energy: -301.134 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.305 local terms energy: -153.655733 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -444.877438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.877438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.877438 (E_RNA) where: Base-Base interactions energy: -298.818 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.756 local terms energy: -145.303202 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -42.832 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -449.473434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.473434 (E_RNA) where: Base-Base interactions energy: -309.528 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.002 local terms energy: -139.943686 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -46.195 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -406.809841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.809841 (E_RNA) where: Base-Base interactions energy: -277.074 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.606 local terms energy: -129.129687 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -406.915285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.915285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.915285 (E_RNA) where: Base-Base interactions energy: -281.777 where: short stacking energy: -122.960 Base-Backbone interact. energy: 0.968 local terms energy: -126.105729 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -373.409194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.409194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409194 (E_RNA) where: Base-Base interactions energy: -256.241 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.369 local terms energy: -116.799617 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -220.892857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.892857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.892857 (E_RNA) where: Base-Base interactions energy: -117.922 where: short stacking energy: -66.109 Base-Backbone interact. energy: 0.619 local terms energy: -103.590160 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -225.389440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.389440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.389440 (E_RNA) where: Base-Base interactions energy: -126.960 where: short stacking energy: -62.745 Base-Backbone interact. energy: 0.497 local terms energy: -98.926198 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -135.759385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.759385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.759385 (E_RNA) where: Base-Base interactions energy: -58.783 where: short stacking energy: -20.118 Base-Backbone interact. energy: -0.465 local terms energy: -76.511937 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: 9.823 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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -484.329097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.329097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.329097 (E_RNA) where: Base-Base interactions energy: -324.182 where: short stacking energy: -143.991 Base-Backbone interact. energy: -0.481 local terms energy: -159.665539 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -459.540200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.540200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540200 (E_RNA) where: Base-Base interactions energy: -307.204 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.012 local terms energy: -152.323907 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -442.900717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.900717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.900717 (E_RNA) where: Base-Base interactions energy: -296.923 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.042 local terms energy: -145.935012 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -431.632047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.632047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.632047 (E_RNA) where: Base-Base interactions energy: -284.698 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.153 local terms energy: -146.781453 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.179 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -429.896463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.896463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.896463 (E_RNA) where: Base-Base interactions energy: -314.853 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.765 local terms energy: -114.278538 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.889 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -405.081908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.081908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.081908 (E_RNA) where: Base-Base interactions energy: -273.109 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.853 local terms energy: -131.119810 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -391.685475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.685475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.685475 (E_RNA) where: Base-Base interactions energy: -277.553 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.344 local terms energy: -113.788141 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -233.818613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.818613 (E_RNA) where: Base-Base interactions energy: -133.631 where: short stacking energy: -66.601 Base-Backbone interact. energy: -0.343 local terms energy: -99.844749 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -12.075 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -144.332947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.332947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.332947 (E_RNA) where: Base-Base interactions energy: -54.280 where: short stacking energy: -53.993 Base-Backbone interact. energy: 0.301 local terms energy: -90.353598 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -184.901119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.901119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.901119 (E_RNA) where: Base-Base interactions energy: -94.189 where: short stacking energy: -40.892 Base-Backbone interact. energy: -1.102 local terms energy: -89.610737 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: 3.385 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: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -488.033256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.033256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.033256 (E_RNA) where: Base-Base interactions energy: -328.838 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.387 local terms energy: -158.807371 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -438.562531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.562531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.562531 (E_RNA) where: Base-Base interactions energy: -297.037 where: short stacking energy: -133.527 Base-Backbone interact. energy: -1.066 local terms energy: -140.458897 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -439.221591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.221591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.221591 (E_RNA) where: Base-Base interactions energy: -285.204 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.056 local terms energy: -153.961569 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -432.293958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.293958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293958 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -133.747 Base-Backbone interact. energy: -0.436 local terms energy: -131.823149 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -439.645943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.645943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.645943 (E_RNA) where: Base-Base interactions energy: -306.977 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.601 local terms energy: -132.067154 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -405.152066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.152066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.152066 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.390 local terms energy: -126.790523 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -386.173169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.173169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.173169 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.608 local terms energy: -124.424498 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -32.130 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -221.930232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.930232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.930232 (E_RNA) where: Base-Base interactions energy: -120.580 where: short stacking energy: -60.352 Base-Backbone interact. energy: -0.229 local terms energy: -101.120973 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -146.954832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.954832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.954832 (E_RNA) where: Base-Base interactions energy: -66.967 where: short stacking energy: -63.923 Base-Backbone interact. energy: 0.326 local terms energy: -80.314313 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -9.167 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -218.076458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.076458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.076458 (E_RNA) where: Base-Base interactions energy: -137.065 where: short stacking energy: -62.987 Base-Backbone interact. energy: 1.569 local terms energy: -82.581365 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -477.747081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.747081 (E_RNA) where: Base-Base interactions energy: -340.988 where: short stacking energy: -136.240 Base-Backbone interact. energy: -0.397 local terms energy: -136.362605 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -448.376481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.376481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.376481 (E_RNA) where: Base-Base interactions energy: -298.109 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.012 local terms energy: -150.255598 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -438.191582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.191582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.191582 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -130.839 Base-Backbone interact. energy: -0.171 local terms energy: -137.348570 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -431.863347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.863347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.863347 (E_RNA) where: Base-Base interactions energy: -295.921 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.100 local terms energy: -135.842318 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -410.715337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.715337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.715337 (E_RNA) where: Base-Base interactions energy: -295.322 where: short stacking energy: -120.441 Base-Backbone interact. energy: -1.347 local terms energy: -114.046374 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -419.872744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.872744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.872744 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.015 local terms energy: -144.503859 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -34.701 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -364.689715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.689715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.689715 (E_RNA) where: Base-Base interactions energy: -259.784 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.974 local terms energy: -103.931545 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -229.130063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.130063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.130063 (E_RNA) where: Base-Base interactions energy: -127.030 where: short stacking energy: -70.785 Base-Backbone interact. energy: 1.791 local terms energy: -103.890385 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -8.151 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -220.033098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.033098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.033098 (E_RNA) where: Base-Base interactions energy: -122.538 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.206 local terms energy: -97.289420 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -143.744072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.744072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.744072 (E_RNA) where: Base-Base interactions energy: -67.840 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.198 local terms energy: -75.705617 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -491.263934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.263934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.263934 (E_RNA) where: Base-Base interactions energy: -337.712 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.791 local terms energy: -152.761307 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -40.106 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -454.405356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.405356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.405356 (E_RNA) where: Base-Base interactions energy: -296.925 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.001 local terms energy: -157.479635 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -445.927949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.927949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.927949 (E_RNA) where: Base-Base interactions energy: -291.914 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.042 local terms energy: -153.972016 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -438.953767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.953767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.953767 (E_RNA) where: Base-Base interactions energy: -296.335 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.066 local terms energy: -142.553025 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -446.310686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.310686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.310686 (E_RNA) where: Base-Base interactions energy: -315.307 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.871 local terms energy: -130.132935 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -39.328 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -402.247328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.247328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.247328 (E_RNA) where: Base-Base interactions energy: -271.818 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.308 local terms energy: -130.120693 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -35.955 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: 425 Temperature: 1.200000 Total energy: -365.053095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.053095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.053095 (E_RNA) where: Base-Base interactions energy: -250.169 where: short stacking energy: -98.032 Base-Backbone interact. energy: -0.796 local terms energy: -114.088182 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -24.815 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -208.687184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.687184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.687184 (E_RNA) where: Base-Base interactions energy: -116.516 where: short stacking energy: -52.730 Base-Backbone interact. energy: -0.552 local terms energy: -91.619091 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -6.764 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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -224.424419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.424419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.424419 (E_RNA) where: Base-Base interactions energy: -127.434 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.483 local terms energy: -96.507307 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -144.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.021136 (E_RNA) where: Base-Base interactions energy: -56.547 where: short stacking energy: -55.202 Base-Backbone interact. energy: -0.692 local terms energy: -86.782131 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -488.674392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.674392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.674392 (E_RNA) where: Base-Base interactions energy: -333.432 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.170 local terms energy: -155.073069 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -456.213596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.213596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.213596 (E_RNA) where: Base-Base interactions energy: -309.746 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.828 local terms energy: -145.640060 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -446.581908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.581908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.581908 (E_RNA) where: Base-Base interactions energy: -300.461 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.020 local terms energy: -146.100764 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -449.799556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.799556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.799556 (E_RNA) where: Base-Base interactions energy: -306.646 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.012 local terms energy: -143.141511 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -447.002422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.002422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.002422 (E_RNA) where: Base-Base interactions energy: -308.174 where: short stacking energy: -121.908 Base-Backbone interact. energy: 5.594 local terms energy: -144.422430 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -416.121933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.121933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.121933 (E_RNA) where: Base-Base interactions energy: -281.974 where: short stacking energy: -125.861 Base-Backbone interact. energy: -0.490 local terms energy: -133.657704 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -333.840280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840280 (E_RNA) where: Base-Base interactions energy: -219.911 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.320 local terms energy: -113.609111 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -22.000 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -243.511016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.511016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.511016 (E_RNA) where: Base-Base interactions energy: -153.623 where: short stacking energy: -63.838 Base-Backbone interact. energy: 1.261 local terms energy: -91.149232 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -11.135 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: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -225.081401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.081401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.081401 (E_RNA) where: Base-Base interactions energy: -132.783 where: short stacking energy: -62.180 Base-Backbone interact. energy: 0.686 local terms energy: -92.983570 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -137.885411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.885411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.885411 (E_RNA) where: Base-Base interactions energy: -54.757 where: short stacking energy: -45.956 Base-Backbone interact. energy: -0.277 local terms energy: -82.851495 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: 3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -482.260615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.260615 (E_RNA) where: Base-Base interactions energy: -335.426 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.620 local terms energy: -146.214866 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -460.816452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.816452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.816452 (E_RNA) where: Base-Base interactions energy: -315.890 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.019 local terms energy: -144.907222 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -439.480985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.480985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.480985 (E_RNA) where: Base-Base interactions energy: -298.662 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.166 local terms energy: -140.652982 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -44.568 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -453.643481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.643481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.643481 (E_RNA) where: Base-Base interactions energy: -323.765 where: short stacking energy: -133.359 Base-Backbone interact. energy: -1.956 local terms energy: -127.922705 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -434.371295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.371295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.371295 (E_RNA) where: Base-Base interactions energy: -293.845 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.007 local terms energy: -140.519623 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.445 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -410.182599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.182599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.182599 (E_RNA) where: Base-Base interactions energy: -280.943 where: short stacking energy: -125.812 Base-Backbone interact. energy: -0.185 local terms energy: -129.054255 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -31.183 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -288.993253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.993253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.993253 (E_RNA) where: Base-Base interactions energy: -196.639 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.536 local terms energy: -91.818326 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -232.744847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.744847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.744847 (E_RNA) where: Base-Base interactions energy: -139.259 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.230 local terms energy: -93.256404 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -235.568638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.568638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.568638 (E_RNA) where: Base-Base interactions energy: -137.332 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.247 local terms energy: -97.990473 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -153.489300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.489300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.489300 (E_RNA) where: Base-Base interactions energy: -73.011 where: short stacking energy: -51.691 Base-Backbone interact. energy: -0.739 local terms energy: -79.739570 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.713 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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -460.399187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.399187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.399187 (E_RNA) where: Base-Base interactions energy: -312.600 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.017 local terms energy: -147.782209 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -480.412146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.412146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.412146 (E_RNA) where: Base-Base interactions energy: -337.806 where: short stacking energy: -130.289 Base-Backbone interact. energy: 1.511 local terms energy: -144.116831 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -464.048838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.048838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.048838 (E_RNA) where: Base-Base interactions energy: -324.688 where: short stacking energy: -133.474 Base-Backbone interact. energy: -1.157 local terms energy: -138.203226 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -40.148 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -437.948368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.948368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.948368 (E_RNA) where: Base-Base interactions energy: -298.140 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.665 local terms energy: -139.142776 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -424.428420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.428420 (E_RNA) where: Base-Base interactions energy: -286.236 where: short stacking energy: -130.144 Base-Backbone interact. energy: 0.428 local terms energy: -138.620655 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -41.770 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -395.277577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.277577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.277577 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -115.176 Base-Backbone interact. energy: 0.061 local terms energy: -131.966329 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -263.332151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.332151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.332151 (E_RNA) where: Base-Base interactions energy: -166.488 where: short stacking energy: -89.689 Base-Backbone interact. energy: -0.286 local terms energy: -96.558300 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -21.603 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -286.576878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.576878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.576878 (E_RNA) where: Base-Base interactions energy: -192.224 where: short stacking energy: -92.932 Base-Backbone interact. energy: 0.480 local terms energy: -94.832632 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -255.112705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.112705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.112705 (E_RNA) where: Base-Base interactions energy: -167.768 where: short stacking energy: -72.629 Base-Backbone interact. energy: 1.352 local terms energy: -88.696155 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -142.765390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.765390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.765390 (E_RNA) where: Base-Base interactions energy: -57.049 where: short stacking energy: -33.773 Base-Backbone interact. energy: -0.342 local terms energy: -85.374798 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -464.846736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.846736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.846736 (E_RNA) where: Base-Base interactions energy: -314.966 where: short stacking energy: -153.929 Base-Backbone interact. energy: 0.408 local terms energy: -150.288903 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -479.258423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.258423 (E_RNA) where: Base-Base interactions energy: -333.593 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.607 local terms energy: -145.057852 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -461.660408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.660408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.660408 (E_RNA) where: Base-Base interactions energy: -322.403 where: short stacking energy: -133.985 Base-Backbone interact. energy: 0.858 local terms energy: -140.116059 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -35.943 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -427.004762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.004762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.004762 (E_RNA) where: Base-Base interactions energy: -293.492 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.160 local terms energy: -133.353347 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -419.390041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.390041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.390041 (E_RNA) where: Base-Base interactions energy: -278.484 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.394 local terms energy: -140.512020 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -399.700188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.700188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.700188 (E_RNA) where: Base-Base interactions energy: -274.546 where: short stacking energy: -125.555 Base-Backbone interact. energy: -0.020 local terms energy: -125.134368 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -37.882 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -250.780434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.780434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.780434 (E_RNA) where: Base-Base interactions energy: -153.331 where: short stacking energy: -80.687 Base-Backbone interact. energy: -1.176 local terms energy: -96.273845 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -289.200286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.200286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.200286 (E_RNA) where: Base-Base interactions energy: -176.459 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.337 local terms energy: -112.403890 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -13.750 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -201.252155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.252155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.252155 (E_RNA) where: Base-Base interactions energy: -114.868 where: short stacking energy: -64.927 Base-Backbone interact. energy: 0.385 local terms energy: -86.769768 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -143.224089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.224089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.224089 (E_RNA) where: Base-Base interactions energy: -57.792 where: short stacking energy: -56.305 Base-Backbone interact. energy: -1.000 local terms energy: -84.431946 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -13.453 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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -486.041204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.041204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.041204 (E_RNA) where: Base-Base interactions energy: -337.419 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.326 local terms energy: -148.296030 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -453.655460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.655460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.655460 (E_RNA) where: Base-Base interactions energy: -311.413 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.007 local terms energy: -142.235447 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -41.451 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -443.376714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.376714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.376714 (E_RNA) where: Base-Base interactions energy: -297.938 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.916 local terms energy: -144.522022 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -40.751 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -444.398193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.398193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.398193 (E_RNA) where: Base-Base interactions energy: -316.223 where: short stacking energy: -125.881 Base-Backbone interact. energy: -0.727 local terms energy: -127.448025 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -381.397107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.397107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.397107 (E_RNA) where: Base-Base interactions energy: -249.942 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.080 local terms energy: -131.375196 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -381.473443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473443 (E_RNA) where: Base-Base interactions energy: -256.902 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.098 local terms energy: -124.472740 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -323.706519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.706519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.706519 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -90.986 Base-Backbone interact. energy: -0.116 local terms energy: -101.956297 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -15.426 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: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -209.121677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.121677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.121677 (E_RNA) where: Base-Base interactions energy: -120.703 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.409 local terms energy: -88.010059 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -7.760 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -195.814965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.814965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.814965 (E_RNA) where: Base-Base interactions energy: -101.187 where: short stacking energy: -76.312 Base-Backbone interact. energy: -1.193 local terms energy: -93.435183 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -163.576364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.576364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.576364 (E_RNA) where: Base-Base interactions energy: -76.690 where: short stacking energy: -41.999 Base-Backbone interact. energy: -0.477 local terms energy: -86.409598 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -485.099136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099136 (E_RNA) where: Base-Base interactions energy: -333.153 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.574 local terms energy: -151.371792 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -456.468459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.468459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.468459 (E_RNA) where: Base-Base interactions energy: -310.526 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.085 local terms energy: -145.857512 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -431.439589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.439589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.439589 (E_RNA) where: Base-Base interactions energy: -288.362 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.143 local terms energy: -142.934094 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -42.298 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -443.203371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.203371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.203371 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -131.560 Base-Backbone interact. energy: 0.656 local terms energy: -131.857022 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -399.713819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.713819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.713819 (E_RNA) where: Base-Base interactions energy: -256.804 where: short stacking energy: -124.147 Base-Backbone interact. energy: -0.248 local terms energy: -142.662125 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -34.434 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: 431 Temperature: 1.150000 Total energy: -364.208934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.208934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.208934 (E_RNA) where: Base-Base interactions energy: -248.981 where: short stacking energy: -118.630 Base-Backbone interact. energy: 2.471 local terms energy: -117.698712 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -353.536808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.536808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.536808 (E_RNA) where: Base-Base interactions energy: -238.993 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.195 local terms energy: -114.348923 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -23.548 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -239.775208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.775208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.775208 (E_RNA) where: Base-Base interactions energy: -135.249 where: short stacking energy: -75.473 Base-Backbone interact. energy: -0.015 local terms energy: -104.511007 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -133.168117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.168117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.168117 (E_RNA) where: Base-Base interactions energy: -41.438 where: short stacking energy: -41.438 Base-Backbone interact. energy: 0.707 local terms energy: -92.436694 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -8.937 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -132.432157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.432157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.432157 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -33.424 Base-Backbone interact. energy: -1.223 local terms energy: -92.787732 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: 1.992 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -486.232974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232974 (E_RNA) where: Base-Base interactions energy: -337.143 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.385 local terms energy: -148.704752 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -448.723737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.723737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.723737 (E_RNA) where: Base-Base interactions energy: -304.122 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.641 local terms energy: -143.960659 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -425.760662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.760662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.760662 (E_RNA) where: Base-Base interactions energy: -297.361 where: short stacking energy: -114.583 Base-Backbone interact. energy: -1.182 local terms energy: -127.217390 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -427.943507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.943507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.943507 (E_RNA) where: Base-Base interactions energy: -293.840 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.012 local terms energy: -134.091517 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -42.624 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: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -395.762539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.762539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.762539 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.665 local terms energy: -128.215822 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -385.038072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.038072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.038072 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.433 local terms energy: -129.859084 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -368.840962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.840962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.840962 (E_RNA) where: Base-Base interactions energy: -252.814 where: short stacking energy: -108.352 Base-Backbone interact. energy: -0.184 local terms energy: -115.843318 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.274 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: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -238.900962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.900962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.900962 (E_RNA) where: Base-Base interactions energy: -157.902 where: short stacking energy: -65.877 Base-Backbone interact. energy: -0.834 local terms energy: -80.165249 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -137.223970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.223970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.223970 (E_RNA) where: Base-Base interactions energy: -58.879 where: short stacking energy: -34.022 Base-Backbone interact. energy: 1.771 local terms energy: -80.115598 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: 5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -141.309400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.309400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.309400 (E_RNA) where: Base-Base interactions energy: -64.495 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.538 local terms energy: -76.276167 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -484.100587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.100587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100587 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.679 local terms energy: -151.550667 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -37.242 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -442.761976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.761976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.761976 (E_RNA) where: Base-Base interactions energy: -308.499 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.261 local terms energy: -134.001878 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -436.528075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.528075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.528075 (E_RNA) where: Base-Base interactions energy: -306.399 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.061 local terms energy: -130.067860 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -423.970673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.970673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.970673 (E_RNA) where: Base-Base interactions energy: -290.116 where: short stacking energy: -121.560 Base-Backbone interact. energy: 0.865 local terms energy: -134.719609 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -19.106 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -410.641959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.641959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.641959 (E_RNA) where: Base-Base interactions energy: -281.057 where: short stacking energy: -118.310 Base-Backbone interact. energy: -0.595 local terms energy: -128.989695 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -39.475 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: 433 Temperature: 1.150000 Total energy: -393.348758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.348758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.348758 (E_RNA) where: Base-Base interactions energy: -268.467 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.171 local terms energy: -124.710916 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -390.112423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.112423 (E_RNA) where: Base-Base interactions energy: -257.304 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.700 local terms energy: -132.108801 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -228.246762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.246762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.246762 (E_RNA) where: Base-Base interactions energy: -137.776 where: short stacking energy: -75.388 Base-Backbone interact. energy: 0.390 local terms energy: -90.860598 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -4.491 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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -146.815278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.815278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.815278 (E_RNA) where: Base-Base interactions energy: -47.712 where: short stacking energy: -45.567 Base-Backbone interact. energy: -0.436 local terms energy: -98.667782 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -117.388223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.388223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.388223 (E_RNA) where: Base-Base interactions energy: -32.776 where: short stacking energy: -26.359 Base-Backbone interact. energy: 0.105 local terms energy: -84.717901 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -481.831786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.831786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.831786 (E_RNA) where: Base-Base interactions energy: -336.692 where: short stacking energy: -140.133 Base-Backbone interact. energy: 0.032 local terms energy: -145.171746 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -38.014 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: 434 Temperature: 0.950000 Total energy: -455.465891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.465891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.465891 (E_RNA) where: Base-Base interactions energy: -309.252 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.591 local terms energy: -145.623136 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -448.848507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.848507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.848507 (E_RNA) where: Base-Base interactions energy: -299.352 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.065 local terms energy: -149.431732 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -420.321706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.321706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.321706 (E_RNA) where: Base-Base interactions energy: -289.454 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.079 local terms energy: -130.788391 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -373.764107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.764107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.764107 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.473 local terms energy: -128.403376 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -412.497773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.497773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.497773 (E_RNA) where: Base-Base interactions energy: -271.074 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.098 local terms energy: -141.325634 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -41.808 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: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -400.164204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.164204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.164204 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.141 local terms energy: -134.408892 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.800 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -196.090832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.090832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.090832 (E_RNA) where: Base-Base interactions energy: -96.022 where: short stacking energy: -54.389 Base-Backbone interact. energy: -0.303 local terms energy: -99.765385 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -131.896788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.896788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.896788 (E_RNA) where: Base-Base interactions energy: -56.110 where: short stacking energy: -39.015 Base-Backbone interact. energy: 0.047 local terms energy: -75.833894 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -138.979829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.979829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.979829 (E_RNA) where: Base-Base interactions energy: -56.632 where: short stacking energy: -47.078 Base-Backbone interact. energy: 2.274 local terms energy: -84.621825 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -479.910719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.910719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.910719 (E_RNA) where: Base-Base interactions energy: -337.874 where: short stacking energy: -134.939 Base-Backbone interact. energy: 1.771 local terms energy: -143.808152 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -454.255736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.255736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.255736 (E_RNA) where: Base-Base interactions energy: -305.211 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.003 local terms energy: -149.041632 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -449.526482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.526482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.526482 (E_RNA) where: Base-Base interactions energy: -311.887 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.307 local terms energy: -137.332387 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -26.751 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -424.659038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.659038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.659038 (E_RNA) where: Base-Base interactions energy: -282.981 where: short stacking energy: -114.121 Base-Backbone interact. energy: -1.380 local terms energy: -140.297545 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -33.485 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -391.354088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.354088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.354088 (E_RNA) where: Base-Base interactions energy: -261.743 where: short stacking energy: -123.181 Base-Backbone interact. energy: -0.263 local terms energy: -129.348425 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -409.070967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.070967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.070967 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -121.099 Base-Backbone interact. energy: -0.800 local terms energy: -143.457187 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -410.762343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.762343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.762343 (E_RNA) where: Base-Base interactions energy: -279.577 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.050 local terms energy: -131.135209 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -224.739053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.739053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.739053 (E_RNA) where: Base-Base interactions energy: -125.308 where: short stacking energy: -70.469 Base-Backbone interact. energy: -0.557 local terms energy: -98.873801 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -9.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -177.109745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.109745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.109745 (E_RNA) where: Base-Base interactions energy: -68.911 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.667 local terms energy: -107.531395 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -138.017839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.017839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.017839 (E_RNA) where: Base-Base interactions energy: -64.998 where: short stacking energy: -57.479 Base-Backbone interact. energy: 0.407 local terms energy: -73.427490 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -8.317 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -493.274665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.274665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274665 (E_RNA) where: Base-Base interactions energy: -346.432 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.452 local terms energy: -146.391337 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -449.590766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.590766 (E_RNA) where: Base-Base interactions energy: -301.062 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.088 local terms energy: -148.440626 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -453.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.100367 (E_RNA) where: Base-Base interactions energy: -307.894 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.604 local terms energy: -144.603223 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -36.378 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -423.312811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.312811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.312811 (E_RNA) where: Base-Base interactions energy: -300.111 where: short stacking energy: -132.006 Base-Backbone interact. energy: -0.723 local terms energy: -122.478733 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -414.930239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.930239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.930239 (E_RNA) where: Base-Base interactions energy: -282.857 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.375 local terms energy: -131.697320 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -397.443964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.443964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.443964 (E_RNA) where: Base-Base interactions energy: -277.276 where: short stacking energy: -127.415 Base-Backbone interact. energy: 0.010 local terms energy: -120.178252 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -32.750 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -411.636345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.636345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.636345 (E_RNA) where: Base-Base interactions energy: -272.678 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.573 local terms energy: -138.384869 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -209.783024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.783024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.783024 (E_RNA) where: Base-Base interactions energy: -121.874 where: short stacking energy: -62.142 Base-Backbone interact. energy: 0.321 local terms energy: -88.229843 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -7.588 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: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -152.492506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.492506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.492506 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -56.419 Base-Backbone interact. energy: 0.608 local terms energy: -92.150615 where: bonds (distance) C4'-P energy: -7.437 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -132.132690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.132690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.132690 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.205 local terms energy: -83.516229 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -17.476 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: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -489.433397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.433397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.433397 (E_RNA) where: Base-Base interactions energy: -336.243 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.826 local terms energy: -152.363510 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -462.847423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.847423 (E_RNA) where: Base-Base interactions energy: -312.570 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.375 local terms energy: -149.902749 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.932 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: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -456.886323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.886323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.886323 (E_RNA) where: Base-Base interactions energy: -305.628 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.005 local terms energy: -151.253221 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -421.778195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.778195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.778195 (E_RNA) where: Base-Base interactions energy: -280.655 where: short stacking energy: -130.740 Base-Backbone interact. energy: -0.067 local terms energy: -141.055878 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -408.155453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.155453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.155453 (E_RNA) where: Base-Base interactions energy: -276.885 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.598 local terms energy: -130.672620 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.520 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -405.600491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.600491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.600491 (E_RNA) where: Base-Base interactions energy: -281.356 where: short stacking energy: -129.645 Base-Backbone interact. energy: -0.245 local terms energy: -123.998849 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -389.489582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.489582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.489582 (E_RNA) where: Base-Base interactions energy: -276.907 where: short stacking energy: -116.942 Base-Backbone interact. energy: -0.215 local terms energy: -112.366930 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -150.373521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.373521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.373521 (E_RNA) where: Base-Base interactions energy: -56.326 where: short stacking energy: -56.326 Base-Backbone interact. energy: -0.208 local terms energy: -93.839068 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -194.420839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.420839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.420839 (E_RNA) where: Base-Base interactions energy: -103.305 where: short stacking energy: -53.797 Base-Backbone interact. energy: -0.022 local terms energy: -91.094536 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -4.847 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -137.615610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.615610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.615610 (E_RNA) where: Base-Base interactions energy: -54.361 where: short stacking energy: -50.220 Base-Backbone interact. energy: 0.512 local terms energy: -83.766522 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -11.951 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -499.991431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.991431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.991431 (E_RNA) where: Base-Base interactions energy: -344.664 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.231 local terms energy: -155.096817 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -465.841572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.841572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.841572 (E_RNA) where: Base-Base interactions energy: -322.042 where: short stacking energy: -135.466 Base-Backbone interact. energy: -0.525 local terms energy: -143.274958 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -452.175230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.175230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.175230 (E_RNA) where: Base-Base interactions energy: -298.524 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.001 local terms energy: -153.651089 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -430.400828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.400828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.400828 (E_RNA) where: Base-Base interactions energy: -295.374 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.011 local terms energy: -135.016261 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -37.540 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: 438 Temperature: 1.100000 Total energy: -429.729174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.729174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.729174 (E_RNA) where: Base-Base interactions energy: -293.237 where: short stacking energy: -137.208 Base-Backbone interact. energy: -0.037 local terms energy: -136.455140 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -389.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.041403 (E_RNA) where: Base-Base interactions energy: -262.417 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.026 local terms energy: -126.598391 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -29.165 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -362.867090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.867090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.867090 (E_RNA) where: Base-Base interactions energy: -250.644 where: short stacking energy: -100.796 Base-Backbone interact. energy: -0.077 local terms energy: -112.145721 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -188.376758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.376758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.376758 (E_RNA) where: Base-Base interactions energy: -85.139 where: short stacking energy: -50.128 Base-Backbone interact. energy: -0.749 local terms energy: -102.489602 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -201.946328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.946328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.946328 (E_RNA) where: Base-Base interactions energy: -128.151 where: short stacking energy: -67.302 Base-Backbone interact. energy: -1.523 local terms energy: -72.272246 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -127.558475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.558475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.558475 (E_RNA) where: Base-Base interactions energy: -45.045 where: short stacking energy: -40.543 Base-Backbone interact. energy: 1.169 local terms energy: -83.682681 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -8.142 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -492.637797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637797 (E_RNA) where: Base-Base interactions energy: -349.400 where: short stacking energy: -141.600 Base-Backbone interact. energy: 1.108 local terms energy: -144.345574 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -464.797898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.797898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.797898 (E_RNA) where: Base-Base interactions energy: -326.434 where: short stacking energy: -135.941 Base-Backbone interact. energy: 1.096 local terms energy: -139.460150 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -451.406013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.406013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.406013 (E_RNA) where: Base-Base interactions energy: -298.799 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.003 local terms energy: -152.603641 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -44.046 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -446.240014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.240014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.240014 (E_RNA) where: Base-Base interactions energy: -297.605 where: short stacking energy: -135.049 Base-Backbone interact. energy: 0.046 local terms energy: -148.680854 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -41.077 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: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -431.943158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.943158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.943158 (E_RNA) where: Base-Base interactions energy: -290.153 where: short stacking energy: -124.868 Base-Backbone interact. energy: -0.158 local terms energy: -141.632102 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -39.098 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -382.962785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.962785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.962785 (E_RNA) where: Base-Base interactions energy: -253.682 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.431 local terms energy: -128.850401 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -365.699135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.699135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.699135 (E_RNA) where: Base-Base interactions energy: -248.864 where: short stacking energy: -104.308 Base-Backbone interact. energy: -0.133 local terms energy: -116.701767 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -29.681 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -222.620985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.620985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.620985 (E_RNA) where: Base-Base interactions energy: -137.197 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.322 local terms energy: -85.101794 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -10.205 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: 439 Temperature: 1.300000 Total energy: -195.721019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.721019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.721019 (E_RNA) where: Base-Base interactions energy: -110.173 where: short stacking energy: -50.424 Base-Backbone interact. energy: -0.573 local terms energy: -84.975405 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -128.848702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.848702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.848702 (E_RNA) where: Base-Base interactions energy: -43.448 where: short stacking energy: -39.076 Base-Backbone interact. energy: -0.385 local terms energy: -85.015738 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -484.133636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.133636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.133636 (E_RNA) where: Base-Base interactions energy: -350.009 where: short stacking energy: -139.782 Base-Backbone interact. energy: 3.548 local terms energy: -137.672395 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -480.800899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.800899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.800899 (E_RNA) where: Base-Base interactions energy: -333.850 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.732 local terms energy: -146.218244 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -40.140 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -440.128804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.128804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.128804 (E_RNA) where: Base-Base interactions energy: -296.974 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.067 local terms energy: -143.087595 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -421.158233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.158233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.158233 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -126.084 Base-Backbone interact. energy: 0.182 local terms energy: -140.711733 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.960 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -403.749371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.749371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.749371 (E_RNA) where: Base-Base interactions energy: -279.161 where: short stacking energy: -121.505 Base-Backbone interact. energy: 0.097 local terms energy: -124.685730 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -39.785 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: 440 Temperature: 1.150000 Total energy: -412.438384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.438384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.438384 (E_RNA) where: Base-Base interactions energy: -288.731 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.075 local terms energy: -123.632338 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -347.456571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.456571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.456571 (E_RNA) where: Base-Base interactions energy: -233.042 where: short stacking energy: -96.737 Base-Backbone interact. energy: -0.275 local terms energy: -114.139518 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -225.291559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.291559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.291559 (E_RNA) where: Base-Base interactions energy: -142.527 where: short stacking energy: -77.954 Base-Backbone interact. energy: 1.123 local terms energy: -83.887878 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -220.753349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.753349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.753349 (E_RNA) where: Base-Base interactions energy: -122.284 where: short stacking energy: -50.646 Base-Backbone interact. energy: -1.002 local terms energy: -97.468080 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -7.774 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -130.432102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.432102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.432102 (E_RNA) where: Base-Base interactions energy: -37.087 where: short stacking energy: -34.523 Base-Backbone interact. energy: -0.235 local terms energy: -93.110289 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -489.012205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.012205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.012205 (E_RNA) where: Base-Base interactions energy: -336.102 where: short stacking energy: -139.512 Base-Backbone interact. energy: 0.238 local terms energy: -153.148822 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -35.721 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -482.274799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.274799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.274799 (E_RNA) where: Base-Base interactions energy: -346.988 where: short stacking energy: -142.397 Base-Backbone interact. energy: -1.349 local terms energy: -133.937319 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -446.675104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.675104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.675104 (E_RNA) where: Base-Base interactions energy: -287.002 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.445 local terms energy: -159.228312 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -428.261247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.261247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.261247 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.768 local terms energy: -135.779737 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -417.575988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.575988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.575988 (E_RNA) where: Base-Base interactions energy: -283.598 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.433 local terms energy: -133.545688 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -382.178432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.178432 (E_RNA) where: Base-Base interactions energy: -257.116 where: short stacking energy: -104.461 Base-Backbone interact. energy: -0.292 local terms energy: -124.770611 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -402.646258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.646258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.646258 (E_RNA) where: Base-Base interactions energy: -272.200 where: short stacking energy: -109.799 Base-Backbone interact. energy: 0.105 local terms energy: -130.551370 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -251.138292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.138292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.138292 (E_RNA) where: Base-Base interactions energy: -160.971 where: short stacking energy: -76.459 Base-Backbone interact. energy: -0.129 local terms energy: -90.038134 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -239.824939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.824939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.824939 (E_RNA) where: Base-Base interactions energy: -153.218 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.469 local terms energy: -86.137920 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -139.390155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.390155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.390155 (E_RNA) where: Base-Base interactions energy: -60.556 where: short stacking energy: -28.653 Base-Backbone interact. energy: -1.128 local terms energy: -77.706063 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -5.817 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -480.332734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.332734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.332734 (E_RNA) where: Base-Base interactions energy: -337.656 where: short stacking energy: -138.757 Base-Backbone interact. energy: 2.333 local terms energy: -145.009130 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -479.954408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.954408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.954408 (E_RNA) where: Base-Base interactions energy: -336.840 where: short stacking energy: -140.906 Base-Backbone interact. energy: 0.055 local terms energy: -143.169385 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -38.558 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: 442 Temperature: 1.000000 Total energy: -445.437290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.437290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.437290 (E_RNA) where: Base-Base interactions energy: -304.890 where: short stacking energy: -134.149 Base-Backbone interact. energy: -1.022 local terms energy: -139.525928 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -411.270903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.270903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.270903 (E_RNA) where: Base-Base interactions energy: -273.636 where: short stacking energy: -112.975 Base-Backbone interact. energy: -0.742 local terms energy: -136.893759 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -436.699638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.699638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.699638 (E_RNA) where: Base-Base interactions energy: -300.244 where: short stacking energy: -138.186 Base-Backbone interact. energy: 0.179 local terms energy: -136.634297 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -388.242409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.242409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.242409 (E_RNA) where: Base-Base interactions energy: -278.775 where: short stacking energy: -128.618 Base-Backbone interact. energy: -0.243 local terms energy: -109.224456 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -395.228998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.228998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.228998 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -108.549 Base-Backbone interact. energy: -0.455 local terms energy: -125.069910 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -242.857127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.857127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.857127 (E_RNA) where: Base-Base interactions energy: -145.160 where: short stacking energy: -68.259 Base-Backbone interact. energy: 1.361 local terms energy: -99.057762 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -214.863522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.863522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.863522 (E_RNA) where: Base-Base interactions energy: -134.688 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.733 local terms energy: -79.442319 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -7.680 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -132.942611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.942611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.942611 (E_RNA) where: Base-Base interactions energy: -46.644 where: short stacking energy: -44.377 Base-Backbone interact. energy: 1.112 local terms energy: -87.409817 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.977 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -488.947268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.947268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947268 (E_RNA) where: Base-Base interactions energy: -333.269 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.085 local terms energy: -155.592689 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -458.333471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.333471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.333471 (E_RNA) where: Base-Base interactions energy: -312.308 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.246 local terms energy: -145.779430 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -40.651 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: 443 Temperature: 1.000000 Total energy: -473.668708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.668708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.668708 (E_RNA) where: Base-Base interactions energy: -331.330 where: short stacking energy: -139.613 Base-Backbone interact. energy: -1.004 local terms energy: -141.335028 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -437.422075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.422075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.422075 (E_RNA) where: Base-Base interactions energy: -293.388 where: short stacking energy: -132.721 Base-Backbone interact. energy: -0.139 local terms energy: -143.895297 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -40.379 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -409.875487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.875487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.875487 (E_RNA) where: Base-Base interactions energy: -276.423 where: short stacking energy: -112.608 Base-Backbone interact. energy: -2.785 local terms energy: -130.667189 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -366.278089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.278089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278089 (E_RNA) where: Base-Base interactions energy: -246.865 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.072 local terms energy: -119.341198 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -378.470326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.470326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.470326 (E_RNA) where: Base-Base interactions energy: -270.599 where: short stacking energy: -111.714 Base-Backbone interact. energy: -1.066 local terms energy: -106.805706 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -248.040914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.040914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.040914 (E_RNA) where: Base-Base interactions energy: -152.596 where: short stacking energy: -73.311 Base-Backbone interact. energy: 1.153 local terms energy: -96.597542 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -237.133083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.133083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.133083 (E_RNA) where: Base-Base interactions energy: -152.884 where: short stacking energy: -59.233 Base-Backbone interact. energy: 0.894 local terms energy: -85.143134 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -131.428560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.428560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.428560 (E_RNA) where: Base-Base interactions energy: -51.730 where: short stacking energy: -42.768 Base-Backbone interact. energy: -0.684 local terms energy: -79.014595 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -483.937505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.937505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937505 (E_RNA) where: Base-Base interactions energy: -338.556 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.327 local terms energy: -145.054552 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -42.010 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -467.357669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.357669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.357669 (E_RNA) where: Base-Base interactions energy: -315.471 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.375 local terms energy: -151.511333 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -39.701 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -472.642168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.642168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.642168 (E_RNA) where: Base-Base interactions energy: -334.377 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.730 local terms energy: -137.535133 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -422.904798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.904798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.904798 (E_RNA) where: Base-Base interactions energy: -287.820 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.068 local terms energy: -135.016399 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -415.938695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.938695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.938695 (E_RNA) where: Base-Base interactions energy: -276.454 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.439 local terms energy: -139.045497 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -405.432005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.432005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.432005 (E_RNA) where: Base-Base interactions energy: -274.710 where: short stacking energy: -117.717 Base-Backbone interact. energy: -0.258 local terms energy: -130.463818 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -354.894178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.894178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.894178 (E_RNA) where: Base-Base interactions energy: -235.579 where: short stacking energy: -97.533 Base-Backbone interact. energy: -1.369 local terms energy: -117.945760 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -243.602922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.602922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.602922 (E_RNA) where: Base-Base interactions energy: -155.713 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.446 local terms energy: -87.443434 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -204.465965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.465965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.465965 (E_RNA) where: Base-Base interactions energy: -113.137 where: short stacking energy: -53.412 Base-Backbone interact. energy: 1.350 local terms energy: -92.678769 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -129.136492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.136492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.136492 (E_RNA) where: Base-Base interactions energy: -49.570 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.984 local terms energy: -78.582345 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -14.307 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -481.920238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.920238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920238 (E_RNA) where: Base-Base interactions energy: -335.076 where: short stacking energy: -138.477 Base-Backbone interact. energy: -0.561 local terms energy: -146.283261 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -487.729461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.729461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.729461 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -133.965 Base-Backbone interact. energy: -1.094 local terms energy: -142.349993 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -460.837909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.837909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.837909 (E_RNA) where: Base-Base interactions energy: -310.543 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.149 local terms energy: -150.146608 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -429.610855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.610855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.610855 (E_RNA) where: Base-Base interactions energy: -289.398 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.018 local terms energy: -140.195321 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -39.589 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: 445 Temperature: 1.100000 Total energy: -418.389453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.389453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.389453 (E_RNA) where: Base-Base interactions energy: -282.533 where: short stacking energy: -123.397 Base-Backbone interact. energy: -0.060 local terms energy: -135.796669 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -32.137 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: 445 Temperature: 1.150000 Total energy: -385.333309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.333309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.333309 (E_RNA) where: Base-Base interactions energy: -262.187 where: short stacking energy: -111.126 Base-Backbone interact. energy: 0.207 local terms energy: -123.352521 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -409.587163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.587163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.587163 (E_RNA) where: Base-Base interactions energy: -275.377 where: short stacking energy: -128.096 Base-Backbone interact. energy: 0.722 local terms energy: -134.931867 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -36.636 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -222.538375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.538375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.538375 (E_RNA) where: Base-Base interactions energy: -115.688 where: short stacking energy: -63.308 Base-Backbone interact. energy: -0.430 local terms energy: -106.419844 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.062 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -207.501542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.501542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.501542 (E_RNA) where: Base-Base interactions energy: -111.831 where: short stacking energy: -45.525 Base-Backbone interact. energy: 1.294 local terms energy: -96.964795 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -6.998 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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -138.425027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.425027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.425027 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -38.570 Base-Backbone interact. energy: -0.271 local terms energy: -88.447354 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -485.143556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.143556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143556 (E_RNA) where: Base-Base interactions energy: -335.746 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.419 local terms energy: -148.977950 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.162 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -492.402011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.402011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.402011 (E_RNA) where: Base-Base interactions energy: -349.639 where: short stacking energy: -142.664 Base-Backbone interact. energy: 2.141 local terms energy: -144.904622 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -448.712516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.712516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712516 (E_RNA) where: Base-Base interactions energy: -295.334 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.366 local terms energy: -153.012798 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -432.835149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.835149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.835149 (E_RNA) where: Base-Base interactions energy: -293.024 where: short stacking energy: -134.786 Base-Backbone interact. energy: 0.022 local terms energy: -139.833216 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -406.592462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.592462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.592462 (E_RNA) where: Base-Base interactions energy: -276.574 where: short stacking energy: -119.414 Base-Backbone interact. energy: 1.442 local terms energy: -131.461435 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -395.137813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137813 (E_RNA) where: Base-Base interactions energy: -271.836 where: short stacking energy: -129.908 Base-Backbone interact. energy: 2.349 local terms energy: -125.650694 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -412.320499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.320499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.320499 (E_RNA) where: Base-Base interactions energy: -283.293 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.263 local terms energy: -128.764912 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -242.359306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.359306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.359306 (E_RNA) where: Base-Base interactions energy: -141.947 where: short stacking energy: -65.056 Base-Backbone interact. energy: -0.246 local terms energy: -100.165876 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -8.513 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: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -206.965081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.965081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.965081 (E_RNA) where: Base-Base interactions energy: -113.089 where: short stacking energy: -62.509 Base-Backbone interact. energy: -0.842 local terms energy: -93.033847 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -163.363977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.363977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.363977 (E_RNA) where: Base-Base interactions energy: -64.579 where: short stacking energy: -64.291 Base-Backbone interact. energy: 0.768 local terms energy: -99.553678 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -475.559965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.559965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.559965 (E_RNA) where: Base-Base interactions energy: -334.927 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.650 local terms energy: -139.983197 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -439.178462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.178462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.178462 (E_RNA) where: Base-Base interactions energy: -289.531 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.170 local terms energy: -149.477712 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -475.161423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.161423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.161423 (E_RNA) where: Base-Base interactions energy: -331.178 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.560 local terms energy: -143.423226 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -431.367455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.367455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.367455 (E_RNA) where: Base-Base interactions energy: -285.730 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.095 local terms energy: -145.542888 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -36.521 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: 447 Temperature: 1.100000 Total energy: -404.538884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.538884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.538884 (E_RNA) where: Base-Base interactions energy: -271.964 where: short stacking energy: -128.306 Base-Backbone interact. energy: -0.711 local terms energy: -131.864268 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -422.323713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.323713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.323713 (E_RNA) where: Base-Base interactions energy: -280.539 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.211 local terms energy: -141.573856 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -41.862 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: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -402.614360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.614360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.614360 (E_RNA) where: Base-Base interactions energy: -276.541 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.309 local terms energy: -125.764851 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -228.486465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.486465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.486465 (E_RNA) where: Base-Base interactions energy: -116.717 where: short stacking energy: -66.173 Base-Backbone interact. energy: -0.659 local terms energy: -111.110059 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -274.038846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.038846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.038846 (E_RNA) where: Base-Base interactions energy: -158.163 where: short stacking energy: -77.145 Base-Backbone interact. energy: -0.370 local terms energy: -115.505983 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -119.747821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.747821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.747821 (E_RNA) where: Base-Base interactions energy: -52.597 where: short stacking energy: -34.562 Base-Backbone interact. energy: -0.478 local terms energy: -66.672617 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -483.923107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.923107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.923107 (E_RNA) where: Base-Base interactions energy: -335.996 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.281 local terms energy: -147.645689 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -36.572 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: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -435.586580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.586580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.586580 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.190 local terms energy: -144.937931 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -464.930532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.930532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930532 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.905 local terms energy: -135.693548 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -440.144864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.144864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.144864 (E_RNA) where: Base-Base interactions energy: -296.820 where: short stacking energy: -135.068 Base-Backbone interact. energy: 1.746 local terms energy: -145.070826 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -415.001859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.001859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.001859 (E_RNA) where: Base-Base interactions energy: -266.661 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.127 local terms energy: -148.214393 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -360.249274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.249274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.249274 (E_RNA) where: Base-Base interactions energy: -242.549 where: short stacking energy: -108.548 Base-Backbone interact. energy: -1.040 local terms energy: -116.660398 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -386.742483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.742483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.742483 (E_RNA) where: Base-Base interactions energy: -278.832 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.256 local terms energy: -107.654664 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -31.615 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: 448 Temperature: 1.250000 Total energy: -243.834483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.834483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.834483 (E_RNA) where: Base-Base interactions energy: -147.763 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.792 local terms energy: -95.279350 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -7.267 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: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -203.897277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.897277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.897277 (E_RNA) where: Base-Base interactions energy: -110.109 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.341 local terms energy: -93.447610 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -6.769 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -133.667683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.667683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.667683 (E_RNA) where: Base-Base interactions energy: -48.559 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.456 local terms energy: -84.652745 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -492.348686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.348686 (E_RNA) where: Base-Base interactions energy: -335.270 where: short stacking energy: -133.343 Base-Backbone interact. energy: 1.198 local terms energy: -158.276514 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -468.002385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.002385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.002385 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.427 local terms energy: -143.671141 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -435.382525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.382525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.382525 (E_RNA) where: Base-Base interactions energy: -288.693 where: short stacking energy: -125.389 Base-Backbone interact. energy: -2.477 local terms energy: -144.212526 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -431.770876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.770876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.770876 (E_RNA) where: Base-Base interactions energy: -284.421 where: short stacking energy: -131.852 Base-Backbone interact. energy: 0.101 local terms energy: -147.450806 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -435.537620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.537620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.537620 (E_RNA) where: Base-Base interactions energy: -292.598 where: short stacking energy: -137.919 Base-Backbone interact. energy: -1.133 local terms energy: -141.806716 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -42.800 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: 449 Temperature: 1.150000 Total energy: -395.257280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.257280 (E_RNA) where: Base-Base interactions energy: -267.935 where: short stacking energy: -123.921 Base-Backbone interact. energy: 0.464 local terms energy: -127.785794 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -374.211624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.211624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.211624 (E_RNA) where: Base-Base interactions energy: -253.459 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.072 local terms energy: -120.681031 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -238.099751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.099751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.099751 (E_RNA) where: Base-Base interactions energy: -126.894 where: short stacking energy: -58.903 Base-Backbone interact. energy: -0.417 local terms energy: -110.788188 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -237.567516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.567516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.567516 (E_RNA) where: Base-Base interactions energy: -137.831 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.240 local terms energy: -99.496049 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -127.471721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.471721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.471721 (E_RNA) where: Base-Base interactions energy: -39.805 where: short stacking energy: -39.182 Base-Backbone interact. energy: -0.507 local terms energy: -87.159578 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -482.158270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.158270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.158270 (E_RNA) where: Base-Base interactions energy: -342.443 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.323 local terms energy: -139.391885 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -481.375476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.375476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.375476 (E_RNA) where: Base-Base interactions energy: -336.138 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.361 local terms energy: -144.876778 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -437.740988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.740988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.740988 (E_RNA) where: Base-Base interactions energy: -289.727 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.005 local terms energy: -148.008744 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -39.810 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -419.698350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.698350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.698350 (E_RNA) where: Base-Base interactions energy: -296.076 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.063 local terms energy: -123.559381 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -413.509826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.509826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.509826 (E_RNA) where: Base-Base interactions energy: -284.472 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.025 local terms energy: -129.012866 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -394.573448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.573448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.573448 (E_RNA) where: Base-Base interactions energy: -276.072 where: short stacking energy: -116.811 Base-Backbone interact. energy: -1.513 local terms energy: -116.988439 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -380.773614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.773614 (E_RNA) where: Base-Base interactions energy: -258.649 where: short stacking energy: -111.202 Base-Backbone interact. energy: 1.048 local terms energy: -123.172514 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -249.929342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.929342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.929342 (E_RNA) where: Base-Base interactions energy: -142.956 where: short stacking energy: -86.068 Base-Backbone interact. energy: -0.133 local terms energy: -106.840176 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -216.850088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.850088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.850088 (E_RNA) where: Base-Base interactions energy: -123.323 where: short stacking energy: -68.503 Base-Backbone interact. energy: -0.565 local terms energy: -92.962286 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -166.208903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.208903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.208903 (E_RNA) where: Base-Base interactions energy: -88.119 where: short stacking energy: -50.440 Base-Backbone interact. energy: 0.926 local terms energy: -79.015895 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -7.083 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -481.543116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.543116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.543116 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -142.684 Base-Backbone interact. energy: -0.562 local terms energy: -146.015125 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -479.726080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.726080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.726080 (E_RNA) where: Base-Base interactions energy: -338.001 where: short stacking energy: -139.805 Base-Backbone interact. energy: 0.783 local terms energy: -142.507501 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -431.679587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.679587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.679587 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.310 local terms energy: -136.703801 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -433.593971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.593971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.593971 (E_RNA) where: Base-Base interactions energy: -289.169 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.638 local terms energy: -143.786362 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -42.380 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -420.922371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.922371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.922371 (E_RNA) where: Base-Base interactions energy: -274.401 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.234 local terms energy: -146.287018 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -35.306 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: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -383.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.713988 (E_RNA) where: Base-Base interactions energy: -262.768 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.110 local terms energy: -120.836181 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -25.592 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -343.327599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.327599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.327599 (E_RNA) where: Base-Base interactions energy: -227.438 where: short stacking energy: -93.320 Base-Backbone interact. energy: -0.398 local terms energy: -115.491213 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -216.424980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424980 (E_RNA) where: Base-Base interactions energy: -129.663 where: short stacking energy: -75.512 Base-Backbone interact. energy: 0.094 local terms energy: -86.855765 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -7.530 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: 451 Temperature: 1.300000 Total energy: -224.244149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.244149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.244149 (E_RNA) where: Base-Base interactions energy: -137.244 where: short stacking energy: -66.446 Base-Backbone interact. energy: 1.391 local terms energy: -88.391646 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -3.416 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -150.004721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.004721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.004721 (E_RNA) where: Base-Base interactions energy: -77.125 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.434 local terms energy: -72.445787 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -486.302267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.302267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302267 (E_RNA) where: Base-Base interactions energy: -342.808 where: short stacking energy: -139.903 Base-Backbone interact. energy: -2.232 local terms energy: -141.262719 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.261 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: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -485.043448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.043448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.043448 (E_RNA) where: Base-Base interactions energy: -343.296 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.519 local terms energy: -141.228274 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -449.201843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.201843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.201843 (E_RNA) where: Base-Base interactions energy: -299.672 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.106 local terms energy: -149.424321 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -451.086077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.086077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.086077 (E_RNA) where: Base-Base interactions energy: -305.131 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.238 local terms energy: -145.717208 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -424.378629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.378629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.378629 (E_RNA) where: Base-Base interactions energy: -287.475 where: short stacking energy: -134.979 Base-Backbone interact. energy: -0.019 local terms energy: -136.883710 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -393.142150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.142150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.142150 (E_RNA) where: Base-Base interactions energy: -256.943 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.406 local terms energy: -135.792902 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -353.298447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.298447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.298447 (E_RNA) where: Base-Base interactions energy: -245.344 where: short stacking energy: -111.930 Base-Backbone interact. energy: 0.149 local terms energy: -108.103747 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -217.463158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.463158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.463158 (E_RNA) where: Base-Base interactions energy: -111.010 where: short stacking energy: -67.735 Base-Backbone interact. energy: 1.262 local terms energy: -107.714660 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -13.870 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -207.549617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.549617 (E_RNA) where: Base-Base interactions energy: -116.064 where: short stacking energy: -60.438 Base-Backbone interact. energy: -1.795 local terms energy: -89.690657 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -135.762694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.762694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.762694 (E_RNA) where: Base-Base interactions energy: -44.194 where: short stacking energy: -44.062 Base-Backbone interact. energy: -0.171 local terms energy: -91.397516 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -487.356182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.356182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.356182 (E_RNA) where: Base-Base interactions energy: -350.521 where: short stacking energy: -152.071 Base-Backbone interact. energy: 1.162 local terms energy: -137.997800 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -475.985930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.985930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.985930 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.000 local terms energy: -141.377584 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -436.104744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.104744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.104744 (E_RNA) where: Base-Base interactions energy: -300.080 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.278 local terms energy: -135.746833 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -443.331675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.331675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.331675 (E_RNA) where: Base-Base interactions energy: -295.869 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.001 local terms energy: -147.461997 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -446.295827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.295827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.295827 (E_RNA) where: Base-Base interactions energy: -303.751 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.165 local terms energy: -142.379842 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -43.827 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -378.556794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.556794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.556794 (E_RNA) where: Base-Base interactions energy: -256.123 where: short stacking energy: -100.825 Base-Backbone interact. energy: -0.321 local terms energy: -122.113161 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -395.994567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.994567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.994567 (E_RNA) where: Base-Base interactions energy: -260.567 where: short stacking energy: -125.835 Base-Backbone interact. energy: -1.122 local terms energy: -134.305457 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -36.563 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -218.953375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.953375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.953375 (E_RNA) where: Base-Base interactions energy: -115.595 where: short stacking energy: -65.598 Base-Backbone interact. energy: -0.701 local terms energy: -102.656755 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -9.537 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -225.383133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.383133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.383133 (E_RNA) where: Base-Base interactions energy: -124.766 where: short stacking energy: -69.501 Base-Backbone interact. energy: -0.399 local terms energy: -100.218428 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -126.594090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.594090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.594090 (E_RNA) where: Base-Base interactions energy: -46.361 where: short stacking energy: -45.771 Base-Backbone interact. energy: -0.464 local terms energy: -79.769262 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -492.443484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.443484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.443484 (E_RNA) where: Base-Base interactions energy: -337.304 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.490 local terms energy: -154.650127 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -481.358404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.358404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358404 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.699 local terms energy: -150.134252 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -430.544628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.544628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.544628 (E_RNA) where: Base-Base interactions energy: -295.921 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.115 local terms energy: -134.508861 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -438.067427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.067427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.067427 (E_RNA) where: Base-Base interactions energy: -297.195 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.022 local terms energy: -140.850504 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -384.472312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.472312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.472312 (E_RNA) where: Base-Base interactions energy: -256.591 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.110 local terms energy: -127.771320 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -399.605762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.605762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.605762 (E_RNA) where: Base-Base interactions energy: -276.507 where: short stacking energy: -121.528 Base-Backbone interact. energy: -0.318 local terms energy: -122.780604 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -376.566932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.566932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.566932 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.148 local terms energy: -128.170660 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -224.734296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.734296 (E_RNA) where: Base-Base interactions energy: -135.683 where: short stacking energy: -70.726 Base-Backbone interact. energy: -1.660 local terms energy: -87.390884 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -16.835 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: 454 Temperature: 1.300000 Total energy: -253.587090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.587090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.587090 (E_RNA) where: Base-Base interactions energy: -147.162 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.887 local terms energy: -105.537861 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -22.624 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -131.487350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.487350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.487350 (E_RNA) where: Base-Base interactions energy: -48.844 where: short stacking energy: -38.233 Base-Backbone interact. energy: -0.213 local terms energy: -82.429995 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: 1.033 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -488.079706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.079706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.079706 (E_RNA) where: Base-Base interactions energy: -339.190 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.056 local terms energy: -148.834357 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -469.742656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.742656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.742656 (E_RNA) where: Base-Base interactions energy: -334.212 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.383 local terms energy: -135.147191 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -444.956574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.956574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.956574 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.147 local terms energy: -146.567551 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.082 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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -432.736749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.736749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.736749 (E_RNA) where: Base-Base interactions energy: -288.656 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.051 local terms energy: -144.030162 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -378.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.225253 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -111.447 Base-Backbone interact. energy: -0.152 local terms energy: -121.147280 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -404.180405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.180405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.180405 (E_RNA) where: Base-Base interactions energy: -275.999 where: short stacking energy: -114.662 Base-Backbone interact. energy: 0.463 local terms energy: -128.644543 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -40.460 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -363.587306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.587306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.587306 (E_RNA) where: Base-Base interactions energy: -247.614 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.192 local terms energy: -115.780605 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -237.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.816295 (E_RNA) where: Base-Base interactions energy: -148.144 where: short stacking energy: -74.194 Base-Backbone interact. energy: 0.154 local terms energy: -89.826232 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -228.694860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.694860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694860 (E_RNA) where: Base-Base interactions energy: -139.405 where: short stacking energy: -63.386 Base-Backbone interact. energy: 0.490 local terms energy: -89.780052 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -136.842105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.842105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.842105 (E_RNA) where: Base-Base interactions energy: -61.463 where: short stacking energy: -56.837 Base-Backbone interact. energy: -0.270 local terms energy: -75.109853 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -488.709245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.709245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.709245 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -138.692 Base-Backbone interact. energy: 1.012 local terms energy: -142.849202 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -480.993051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.993051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.993051 (E_RNA) where: Base-Base interactions energy: -329.284 where: short stacking energy: -132.205 Base-Backbone interact. energy: -0.382 local terms energy: -151.326904 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -448.220831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.220831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.220831 (E_RNA) where: Base-Base interactions energy: -296.131 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.111 local terms energy: -151.979221 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -40.969 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: 456 Temperature: 1.050000 Total energy: -444.187274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.187274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.187274 (E_RNA) where: Base-Base interactions energy: -292.184 where: short stacking energy: -129.893 Base-Backbone interact. energy: -0.061 local terms energy: -151.942188 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -16.751 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: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -433.880781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.880781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.880781 (E_RNA) where: Base-Base interactions energy: -298.515 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.003 local terms energy: -135.362103 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -402.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.182174 (E_RNA) where: Base-Base interactions energy: -273.108 where: short stacking energy: -114.235 Base-Backbone interact. energy: -1.192 local terms energy: -127.881667 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -33.311 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: 456 Temperature: 1.200000 Total energy: -370.064958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.064958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.064958 (E_RNA) where: Base-Base interactions energy: -251.221 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.226 local terms energy: -118.618414 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -29.296 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: 456 Temperature: 1.250000 Total energy: -235.037113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.037113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.037113 (E_RNA) where: Base-Base interactions energy: -119.389 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.814 local terms energy: -114.833975 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -230.410736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.410736 (E_RNA) where: Base-Base interactions energy: -135.892 where: short stacking energy: -71.397 Base-Backbone interact. energy: -0.706 local terms energy: -93.812672 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -127.283040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.283040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.283040 (E_RNA) where: Base-Base interactions energy: -50.854 where: short stacking energy: -43.392 Base-Backbone interact. energy: -0.411 local terms energy: -76.017383 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -488.896619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896619 (E_RNA) where: Base-Base interactions energy: -346.275 where: short stacking energy: -139.437 Base-Backbone interact. energy: -1.157 local terms energy: -141.464902 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -479.361036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.361036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.361036 (E_RNA) where: Base-Base interactions energy: -337.005 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.624 local terms energy: -141.732384 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -38.792 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: 457 Temperature: 1.000000 Total energy: -452.143136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.143136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143136 (E_RNA) where: Base-Base interactions energy: -305.752 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.185 local terms energy: -146.206871 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -425.515258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.515258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.515258 (E_RNA) where: Base-Base interactions energy: -290.481 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.529 local terms energy: -134.505716 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -413.644347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.644347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.644347 (E_RNA) where: Base-Base interactions energy: -293.369 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.361 local terms energy: -119.914029 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -377.271312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.271312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.271312 (E_RNA) where: Base-Base interactions energy: -246.826 where: short stacking energy: -118.714 Base-Backbone interact. energy: -0.642 local terms energy: -129.802530 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -388.457960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.457960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.457960 (E_RNA) where: Base-Base interactions energy: -253.145 where: short stacking energy: -116.395 Base-Backbone interact. energy: 0.845 local terms energy: -136.157739 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -34.349 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -230.018986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.018986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.018986 (E_RNA) where: Base-Base interactions energy: -134.070 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.441 local terms energy: -95.508705 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -213.730031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.730031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.730031 (E_RNA) where: Base-Base interactions energy: -128.214 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.804 local terms energy: -84.711466 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -144.800499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.800499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.800499 (E_RNA) where: Base-Base interactions energy: -78.989 where: short stacking energy: -30.045 Base-Backbone interact. energy: -0.558 local terms energy: -65.253410 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: 3.947 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -485.667865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.667865 (E_RNA) where: Base-Base interactions energy: -346.978 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.505 local terms energy: -138.184053 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -39.969 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -474.124991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.124991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.124991 (E_RNA) where: Base-Base interactions energy: -335.105 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.439 local terms energy: -138.580868 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -436.714086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.714086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.714086 (E_RNA) where: Base-Base interactions energy: -290.853 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.426 local terms energy: -145.434795 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -434.769483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.769483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.769483 (E_RNA) where: Base-Base interactions energy: -289.599 where: short stacking energy: -129.881 Base-Backbone interact. energy: 0.681 local terms energy: -145.852420 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -423.093492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.093492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.093492 (E_RNA) where: Base-Base interactions energy: -287.083 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.124 local terms energy: -135.886859 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -34.698 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: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -368.866815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.866815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.866815 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.274 local terms energy: -109.062972 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -26.832 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: 458 Temperature: 1.200000 Total energy: -380.312806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.312806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312806 (E_RNA) where: Base-Base interactions energy: -259.841 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.281 local terms energy: -120.190472 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -213.552049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.552049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.552049 (E_RNA) where: Base-Base interactions energy: -118.822 where: short stacking energy: -64.133 Base-Backbone interact. energy: -0.479 local terms energy: -94.250138 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -210.560072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.560072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.560072 (E_RNA) where: Base-Base interactions energy: -116.359 where: short stacking energy: -64.694 Base-Backbone interact. energy: -0.734 local terms energy: -93.466331 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -159.580030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.580030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.580030 (E_RNA) where: Base-Base interactions energy: -73.907 where: short stacking energy: -57.703 Base-Backbone interact. energy: -0.469 local terms energy: -85.203323 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -15.002 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -481.834952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.834952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834952 (E_RNA) where: Base-Base interactions energy: -338.870 where: short stacking energy: -142.133 Base-Backbone interact. energy: -1.211 local terms energy: -141.754179 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -457.253329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.253329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.253329 (E_RNA) where: Base-Base interactions energy: -309.020 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.242 local terms energy: -147.991464 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -465.183432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183432 (E_RNA) where: Base-Base interactions energy: -332.969 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.522 local terms energy: -131.692968 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -434.386614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.386614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.386614 (E_RNA) where: Base-Base interactions energy: -298.595 where: short stacking energy: -129.937 Base-Backbone interact. energy: 0.048 local terms energy: -135.839951 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -424.882127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.882127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.882127 (E_RNA) where: Base-Base interactions energy: -287.587 where: short stacking energy: -122.658 Base-Backbone interact. energy: -0.216 local terms energy: -137.079077 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -385.680723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.680723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.680723 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.538 local terms energy: -117.953232 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -377.290911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.290911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.290911 (E_RNA) where: Base-Base interactions energy: -262.308 where: short stacking energy: -113.385 Base-Backbone interact. energy: -1.147 local terms energy: -113.835805 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -28.732 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: 459 Temperature: 1.250000 Total energy: -223.003251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.003251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.003251 (E_RNA) where: Base-Base interactions energy: -123.432 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.330 local terms energy: -99.240941 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -234.545644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.545644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.545644 (E_RNA) where: Base-Base interactions energy: -146.706 where: short stacking energy: -73.354 Base-Backbone interact. energy: -0.501 local terms energy: -87.337968 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -10.422 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -140.034853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.034853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.034853 (E_RNA) where: Base-Base interactions energy: -60.147 where: short stacking energy: -44.083 Base-Backbone interact. energy: 2.246 local terms energy: -82.133555 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -0.398 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -481.996724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.996724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996724 (E_RNA) where: Base-Base interactions energy: -339.516 where: short stacking energy: -144.265 Base-Backbone interact. energy: 0.654 local terms energy: -143.134345 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -40.328 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -453.484022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.484022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.484022 (E_RNA) where: Base-Base interactions energy: -299.393 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.131 local terms energy: -153.959828 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -468.467632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.467632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.467632 (E_RNA) where: Base-Base interactions energy: -330.623 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.363 local terms energy: -137.481434 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -37.385 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: 460 Temperature: 1.050000 Total energy: -429.009526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.009526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.009526 (E_RNA) where: Base-Base interactions energy: -287.011 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.070 local terms energy: -141.928775 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -427.212785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.212785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.212785 (E_RNA) where: Base-Base interactions energy: -299.033 where: short stacking energy: -126.956 Base-Backbone interact. energy: -0.220 local terms energy: -127.959945 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -33.485 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -378.299113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.299113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.299113 (E_RNA) where: Base-Base interactions energy: -245.343 where: short stacking energy: -117.199 Base-Backbone interact. energy: -1.036 local terms energy: -131.920153 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -385.854735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.854735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854735 (E_RNA) where: Base-Base interactions energy: -260.489 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.192 local terms energy: -125.174103 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -211.977424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.977424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.977424 (E_RNA) where: Base-Base interactions energy: -122.278 where: short stacking energy: -66.755 Base-Backbone interact. energy: -1.611 local terms energy: -88.088831 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -223.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.908616 (E_RNA) where: Base-Base interactions energy: -127.448 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.318 local terms energy: -96.142402 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -14.677 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: 460 Temperature: 1.350000 Total energy: -134.526549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.526549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.526549 (E_RNA) where: Base-Base interactions energy: -61.691 where: short stacking energy: -38.232 Base-Backbone interact. energy: -0.486 local terms energy: -72.349665 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: 4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -481.973762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.973762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973762 (E_RNA) where: Base-Base interactions energy: -329.864 where: short stacking energy: -140.542 Base-Backbone interact. energy: 0.101 local terms energy: -152.210783 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -466.709021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.709021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.709021 (E_RNA) where: Base-Base interactions energy: -330.151 where: short stacking energy: -139.254 Base-Backbone interact. energy: -1.080 local terms energy: -135.477492 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -436.131052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.131052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.131052 (E_RNA) where: Base-Base interactions energy: -294.583 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.587 local terms energy: -140.961897 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.830 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: 461 Temperature: 1.050000 Total energy: -435.774631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.774631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.774631 (E_RNA) where: Base-Base interactions energy: -294.907 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.210 local terms energy: -140.658163 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -43.312 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -417.938905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.938905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.938905 (E_RNA) where: Base-Base interactions energy: -288.523 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.659 local terms energy: -130.075189 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -37.738 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: 461 Temperature: 1.150000 Total energy: -384.460243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.460243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.460243 (E_RNA) where: Base-Base interactions energy: -263.879 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.596 local terms energy: -119.985486 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -28.133 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -358.486285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.486285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.486285 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.202 local terms energy: -115.511876 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -25.832 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -235.002783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.002783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.002783 (E_RNA) where: Base-Base interactions energy: -137.247 where: short stacking energy: -64.708 Base-Backbone interact. energy: -0.475 local terms energy: -97.280679 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -215.574952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.574952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.574952 (E_RNA) where: Base-Base interactions energy: -114.328 where: short stacking energy: -53.080 Base-Backbone interact. energy: -0.658 local terms energy: -100.589312 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -11.077 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -134.704202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.704202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.704202 (E_RNA) where: Base-Base interactions energy: -61.077 where: short stacking energy: -56.356 Base-Backbone interact. energy: -0.239 local terms energy: -73.388585 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -2.293 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: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -483.646245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.646245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.646245 (E_RNA) where: Base-Base interactions energy: -332.826 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.504 local terms energy: -150.316953 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -485.606912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.606912 (E_RNA) where: Base-Base interactions energy: -336.261 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.592 local terms energy: -148.754041 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -36.799 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -448.650263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.650263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.650263 (E_RNA) where: Base-Base interactions energy: -297.458 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.120 local terms energy: -151.071429 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -435.864951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.864951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.864951 (E_RNA) where: Base-Base interactions energy: -302.603 where: short stacking energy: -136.591 Base-Backbone interact. energy: -0.084 local terms energy: -133.177627 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -417.458967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.458967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.458967 (E_RNA) where: Base-Base interactions energy: -278.953 where: short stacking energy: -120.122 Base-Backbone interact. energy: -1.014 local terms energy: -137.492086 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -384.893029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.893029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.893029 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -122.090 Base-Backbone interact. energy: 1.355 local terms energy: -125.819867 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -326.561275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.561275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561275 (E_RNA) where: Base-Base interactions energy: -225.333 where: short stacking energy: -98.499 Base-Backbone interact. energy: -0.360 local terms energy: -100.868852 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -19.620 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -210.875269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.875269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.875269 (E_RNA) where: Base-Base interactions energy: -123.704 where: short stacking energy: -62.090 Base-Backbone interact. energy: -0.949 local terms energy: -86.221482 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -204.491770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.491770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.491770 (E_RNA) where: Base-Base interactions energy: -123.163 where: short stacking energy: -60.526 Base-Backbone interact. energy: 0.111 local terms energy: -81.439704 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -12.985 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -128.764748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.764748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.764748 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -46.026 Base-Backbone interact. energy: -1.115 local terms energy: -79.057750 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -491.183914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.183914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.183914 (E_RNA) where: Base-Base interactions energy: -334.571 where: short stacking energy: -136.258 Base-Backbone interact. energy: -1.020 local terms energy: -155.593119 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -39.538 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: 463 Temperature: 0.950000 Total energy: -453.318930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.318930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.318930 (E_RNA) where: Base-Base interactions energy: -303.539 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.045 local terms energy: -149.735000 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -41.191 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -468.598862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.598862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.598862 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.863 local terms energy: -138.243383 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -431.543379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.543379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.543379 (E_RNA) where: Base-Base interactions energy: -300.832 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.194 local terms energy: -130.517394 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -416.806209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.806209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.806209 (E_RNA) where: Base-Base interactions energy: -281.278 where: short stacking energy: -136.845 Base-Backbone interact. energy: -0.017 local terms energy: -135.511352 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -355.880151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.880151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.880151 (E_RNA) where: Base-Base interactions energy: -235.955 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.562 local terms energy: -119.363111 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -357.059753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.059753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.059753 (E_RNA) where: Base-Base interactions energy: -244.091 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.262 local terms energy: -112.706932 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -19.286 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: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -196.061333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.061333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.061333 (E_RNA) where: Base-Base interactions energy: -107.936 where: short stacking energy: -61.671 Base-Backbone interact. energy: 0.432 local terms energy: -88.557647 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -5.431 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -212.850129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.850129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.850129 (E_RNA) where: Base-Base interactions energy: -111.651 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.684 local terms energy: -100.515904 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -143.816210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.816210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.816210 (E_RNA) where: Base-Base interactions energy: -53.748 where: short stacking energy: -40.852 Base-Backbone interact. energy: -0.159 local terms energy: -89.910019 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -462.991431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.991431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.991431 (E_RNA) where: Base-Base interactions energy: -311.185 where: short stacking energy: -145.624 Base-Backbone interact. energy: 0.932 local terms energy: -152.738198 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -485.765768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.765768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.765768 (E_RNA) where: Base-Base interactions energy: -339.851 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.282 local terms energy: -145.632880 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -462.879878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.879878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.879878 (E_RNA) where: Base-Base interactions energy: -320.085 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.290 local terms energy: -142.504244 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -429.636471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.636471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.636471 (E_RNA) where: Base-Base interactions energy: -300.661 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.075 local terms energy: -128.900085 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -442.734047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.734047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.734047 (E_RNA) where: Base-Base interactions energy: -290.060 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.058 local terms energy: -152.616013 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -41.754 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: 464 Temperature: 1.150000 Total energy: -369.124249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.124249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.124249 (E_RNA) where: Base-Base interactions energy: -254.127 where: short stacking energy: -118.547 Base-Backbone interact. energy: -0.092 local terms energy: -114.904755 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -13.578 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -331.511970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.511970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.511970 (E_RNA) where: Base-Base interactions energy: -225.978 where: short stacking energy: -96.289 Base-Backbone interact. energy: 0.048 local terms energy: -105.581837 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -188.889490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.889490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.889490 (E_RNA) where: Base-Base interactions energy: -113.233 where: short stacking energy: -63.098 Base-Backbone interact. energy: 1.349 local terms energy: -77.005271 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -212.690836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.690836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.690836 (E_RNA) where: Base-Base interactions energy: -118.900 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.297 local terms energy: -93.493092 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -130.992818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.992818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.992818 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -37.492 Base-Backbone interact. energy: 0.861 local terms energy: -87.716812 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -16.326 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: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -464.734161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.734161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.734161 (E_RNA) where: Base-Base interactions energy: -313.182 where: short stacking energy: -154.690 Base-Backbone interact. energy: 0.421 local terms energy: -151.972931 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -479.775249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.775249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.775249 (E_RNA) where: Base-Base interactions energy: -338.079 where: short stacking energy: -132.131 Base-Backbone interact. energy: -0.227 local terms energy: -141.469856 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -468.520421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.520421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.520421 (E_RNA) where: Base-Base interactions energy: -322.406 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.809 local terms energy: -145.305264 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -418.615828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.615828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.615828 (E_RNA) where: Base-Base interactions energy: -277.366 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.633 local terms energy: -140.617383 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -422.408496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.408496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.408496 (E_RNA) where: Base-Base interactions energy: -286.541 where: short stacking energy: -120.902 Base-Backbone interact. energy: -0.218 local terms energy: -135.649287 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -39.533 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -404.471539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.471539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.471539 (E_RNA) where: Base-Base interactions energy: -272.367 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.191 local terms energy: -131.913248 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -366.021676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.021676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.021676 (E_RNA) where: Base-Base interactions energy: -245.483 where: short stacking energy: -95.433 Base-Backbone interact. energy: -1.069 local terms energy: -119.470428 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -269.237576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.237576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.237576 (E_RNA) where: Base-Base interactions energy: -165.086 where: short stacking energy: -80.105 Base-Backbone interact. energy: -1.554 local terms energy: -102.598042 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -132.157254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.157254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.157254 (E_RNA) where: Base-Base interactions energy: -56.723 where: short stacking energy: -35.423 Base-Backbone interact. energy: 0.341 local terms energy: -75.774700 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -8.048 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -137.737097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.737097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.737097 (E_RNA) where: Base-Base interactions energy: -63.771 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.098 local terms energy: -73.868652 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -456.234948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.234948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.234948 (E_RNA) where: Base-Base interactions energy: -307.728 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.003 local terms energy: -148.503936 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -478.310621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.310621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.310621 (E_RNA) where: Base-Base interactions energy: -331.972 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.385 local terms energy: -145.954107 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -37.765 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -441.200317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.200317 (E_RNA) where: Base-Base interactions energy: -300.754 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.078 local terms energy: -140.368138 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -456.753610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.753610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.753610 (E_RNA) where: Base-Base interactions energy: -319.530 where: short stacking energy: -136.877 Base-Backbone interact. energy: -1.406 local terms energy: -135.817814 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -400.654453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.654453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.654453 (E_RNA) where: Base-Base interactions energy: -283.229 where: short stacking energy: -129.864 Base-Backbone interact. energy: 0.925 local terms energy: -118.350117 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -414.762257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.762257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.762257 (E_RNA) where: Base-Base interactions energy: -292.661 where: short stacking energy: -122.814 Base-Backbone interact. energy: 0.392 local terms energy: -122.493162 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.470 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -371.256961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.256961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.256961 (E_RNA) where: Base-Base interactions energy: -254.745 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.855 local terms energy: -115.657224 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -242.678236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.678236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.678236 (E_RNA) where: Base-Base interactions energy: -144.295 where: short stacking energy: -78.132 Base-Backbone interact. energy: -1.233 local terms energy: -97.150809 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -143.649192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.649192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.649192 (E_RNA) where: Base-Base interactions energy: -63.699 where: short stacking energy: -45.392 Base-Backbone interact. energy: -0.665 local terms energy: -79.285675 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -147.298894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.298894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.298894 (E_RNA) where: Base-Base interactions energy: -63.393 where: short stacking energy: -48.485 Base-Backbone interact. energy: 2.816 local terms energy: -86.721972 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -10.986 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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -454.392993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.392993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.392993 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -142.634 Base-Backbone interact. energy: 0.023 local terms energy: -151.642896 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -45.154 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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -492.712337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.712337 (E_RNA) where: Base-Base interactions energy: -336.021 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.579 local terms energy: -156.112868 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.331 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -440.726682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.726682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.726682 (E_RNA) where: Base-Base interactions energy: -291.046 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.015 local terms energy: -149.666304 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -438.558296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.558296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.558296 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -133.830 Base-Backbone interact. energy: -1.310 local terms energy: -126.673127 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.321 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -403.876764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.876764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.876764 (E_RNA) where: Base-Base interactions energy: -268.132 where: short stacking energy: -117.716 Base-Backbone interact. energy: -1.697 local terms energy: -134.048202 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -407.709276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.709276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.709276 (E_RNA) where: Base-Base interactions energy: -282.505 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.452 local terms energy: -124.752804 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -374.373764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.373764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.373764 (E_RNA) where: Base-Base interactions energy: -259.035 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.168 local terms energy: -115.170497 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -236.251290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.251290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.251290 (E_RNA) where: Base-Base interactions energy: -137.485 where: short stacking energy: -69.597 Base-Backbone interact. energy: 1.504 local terms energy: -100.270097 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -16.387 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -147.881369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.881369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.881369 (E_RNA) where: Base-Base interactions energy: -57.790 where: short stacking energy: -51.165 Base-Backbone interact. energy: 0.570 local terms energy: -90.661230 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -8.291 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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -122.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.984593 (E_RNA) where: Base-Base interactions energy: -36.317 where: short stacking energy: -29.564 Base-Backbone interact. energy: 0.336 local terms energy: -87.004126 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -485.314191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.314191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.314191 (E_RNA) where: Base-Base interactions energy: -337.899 where: short stacking energy: -136.737 Base-Backbone interact. energy: 0.037 local terms energy: -147.452307 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -444.646032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.646032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.646032 (E_RNA) where: Base-Base interactions energy: -294.185 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.106 local terms energy: -150.354916 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -442.626889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.626889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.626889 (E_RNA) where: Base-Base interactions energy: -298.746 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.196 local terms energy: -143.684464 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.692 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -414.387625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.387625 (E_RNA) where: Base-Base interactions energy: -281.263 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.773 local terms energy: -132.351720 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -427.496390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.496390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.496390 (E_RNA) where: Base-Base interactions energy: -291.397 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.281 local terms energy: -135.818498 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -406.706625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.706625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.706625 (E_RNA) where: Base-Base interactions energy: -287.185 where: short stacking energy: -126.724 Base-Backbone interact. energy: 0.965 local terms energy: -120.486457 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -19.069 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -384.599802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.599802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.599802 (E_RNA) where: Base-Base interactions energy: -255.145 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.287 local terms energy: -129.167576 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -28.840 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: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -223.824390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.824390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.824390 (E_RNA) where: Base-Base interactions energy: -131.514 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.761 local terms energy: -91.549345 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -9.403 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: 468 Temperature: 1.300000 Total energy: -161.206410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.206410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.206410 (E_RNA) where: Base-Base interactions energy: -67.101 where: short stacking energy: -34.775 Base-Backbone interact. energy: -0.553 local terms energy: -93.552165 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -132.858597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.858597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.858597 (E_RNA) where: Base-Base interactions energy: -51.697 where: short stacking energy: -37.209 Base-Backbone interact. energy: -1.233 local terms energy: -79.928678 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: 1.199 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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -488.032730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.032730 (E_RNA) where: Base-Base interactions energy: -331.244 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.284 local terms energy: -156.505438 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -454.346777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.346777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.346777 (E_RNA) where: Base-Base interactions energy: -312.027 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.073 local terms energy: -142.246501 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -39.191 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -446.447868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.447868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.447868 (E_RNA) where: Base-Base interactions energy: -306.618 where: short stacking energy: -139.849 Base-Backbone interact. energy: -1.329 local terms energy: -138.500811 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -451.851799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.851799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.851799 (E_RNA) where: Base-Base interactions energy: -308.917 where: short stacking energy: -141.203 Base-Backbone interact. energy: -0.444 local terms energy: -142.490719 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -417.232706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.232706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.232706 (E_RNA) where: Base-Base interactions energy: -281.704 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.622 local terms energy: -134.906798 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -412.008317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.008317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.008317 (E_RNA) where: Base-Base interactions energy: -281.441 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.632 local terms energy: -129.934970 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -35.613 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: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -395.904623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.904623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.904623 (E_RNA) where: Base-Base interactions energy: -267.486 where: short stacking energy: -118.723 Base-Backbone interact. energy: 0.428 local terms energy: -128.846036 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -242.636085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.636085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.636085 (E_RNA) where: Base-Base interactions energy: -143.007 where: short stacking energy: -78.237 Base-Backbone interact. energy: -0.384 local terms energy: -99.244646 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -12.643 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -147.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.616146 (E_RNA) where: Base-Base interactions energy: -50.979 where: short stacking energy: -46.070 Base-Backbone interact. energy: -0.448 local terms energy: -96.188382 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -148.527287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.527287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.527287 (E_RNA) where: Base-Base interactions energy: -59.965 where: short stacking energy: -47.393 Base-Backbone interact. energy: -0.859 local terms energy: -87.703401 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -481.324274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.324274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.324274 (E_RNA) where: Base-Base interactions energy: -330.268 where: short stacking energy: -139.365 Base-Backbone interact. energy: -1.381 local terms energy: -149.676045 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -444.872501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.872501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.872501 (E_RNA) where: Base-Base interactions energy: -307.898 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.180 local terms energy: -136.794634 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -431.458870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.458870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.458870 (E_RNA) where: Base-Base interactions energy: -289.423 where: short stacking energy: -125.433 Base-Backbone interact. energy: -0.145 local terms energy: -141.891226 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -429.717939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.717939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.717939 (E_RNA) where: Base-Base interactions energy: -291.478 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.046 local terms energy: -138.193683 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -414.772018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.772018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.772018 (E_RNA) where: Base-Base interactions energy: -287.799 where: short stacking energy: -126.874 Base-Backbone interact. energy: -0.263 local terms energy: -126.709546 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -393.636362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.636362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.636362 (E_RNA) where: Base-Base interactions energy: -273.888 where: short stacking energy: -114.904 Base-Backbone interact. energy: 1.261 local terms energy: -121.009703 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -25.144 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: 470 Temperature: 1.200000 Total energy: -357.172766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.172766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.172766 (E_RNA) where: Base-Base interactions energy: -244.223 where: short stacking energy: -102.486 Base-Backbone interact. energy: 0.022 local terms energy: -112.971070 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -26.472 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -245.538580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.538580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.538580 (E_RNA) where: Base-Base interactions energy: -144.497 where: short stacking energy: -71.751 Base-Backbone interact. energy: 1.434 local terms energy: -102.476249 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -149.488977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.488977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.488977 (E_RNA) where: Base-Base interactions energy: -53.318 where: short stacking energy: -51.802 Base-Backbone interact. energy: -0.344 local terms energy: -95.827682 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -141.409028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.409028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.409028 (E_RNA) where: Base-Base interactions energy: -60.388 where: short stacking energy: -50.415 Base-Backbone interact. energy: 0.421 local terms energy: -81.442259 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -482.214494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.214494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.214494 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -149.751 Base-Backbone interact. energy: 0.514 local terms energy: -147.153240 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -452.316995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.316995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.316995 (E_RNA) where: Base-Base interactions energy: -302.403 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.478 local terms energy: -149.436057 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -442.960830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.960830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.960830 (E_RNA) where: Base-Base interactions energy: -297.689 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.195 local terms energy: -145.076842 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -38.152 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -430.836436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.836436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.836436 (E_RNA) where: Base-Base interactions energy: -295.891 where: short stacking energy: -126.157 Base-Backbone interact. energy: -0.255 local terms energy: -134.690462 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -37.242 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: 471 Temperature: 1.100000 Total energy: -415.379478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.379478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.379478 (E_RNA) where: Base-Base interactions energy: -290.861 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.153 local terms energy: -124.365396 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -391.029873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.029873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.029873 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.170 local terms energy: -130.220997 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -353.887473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.887473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.887473 (E_RNA) where: Base-Base interactions energy: -236.185 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.011 local terms energy: -117.691076 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -253.052918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.052918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.052918 (E_RNA) where: Base-Base interactions energy: -150.017 where: short stacking energy: -81.325 Base-Backbone interact. energy: -1.421 local terms energy: -101.615074 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -14.750 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -138.325972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.325972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.325972 (E_RNA) where: Base-Base interactions energy: -46.369 where: short stacking energy: -21.429 Base-Backbone interact. energy: -1.080 local terms energy: -90.877177 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -146.029868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.029868 (E_RNA) where: Base-Base interactions energy: -62.676 where: short stacking energy: -59.452 Base-Backbone interact. energy: -0.266 local terms energy: -83.088446 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -483.173451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.173451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173451 (E_RNA) where: Base-Base interactions energy: -344.015 where: short stacking energy: -137.120 Base-Backbone interact. energy: -0.342 local terms energy: -138.816648 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -441.197542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.197542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.197542 (E_RNA) where: Base-Base interactions energy: -297.839 where: short stacking energy: -139.256 Base-Backbone interact. energy: -0.287 local terms energy: -143.070710 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -39.775 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -439.486983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.486983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.486983 (E_RNA) where: Base-Base interactions energy: -299.960 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.120 local terms energy: -139.407059 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -415.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.954557 (E_RNA) where: Base-Base interactions energy: -289.535 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.583 local terms energy: -125.836466 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -420.581298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.581298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.581298 (E_RNA) where: Base-Base interactions energy: -284.525 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.050 local terms energy: -136.006094 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -360.782435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.782435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.782435 (E_RNA) where: Base-Base interactions energy: -249.994 where: short stacking energy: -108.547 Base-Backbone interact. energy: -0.630 local terms energy: -110.157592 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -375.976776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.976776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.976776 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -115.481 Base-Backbone interact. energy: 0.927 local terms energy: -114.886768 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -26.699 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: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -223.461852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.461852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.461852 (E_RNA) where: Base-Base interactions energy: -127.745 where: short stacking energy: -65.549 Base-Backbone interact. energy: -0.890 local terms energy: -94.826635 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -7.367 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -151.337086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.337086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.337086 (E_RNA) where: Base-Base interactions energy: -53.150 where: short stacking energy: -49.397 Base-Backbone interact. energy: -0.264 local terms energy: -97.923057 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -150.239777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.239777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.239777 (E_RNA) where: Base-Base interactions energy: -57.428 where: short stacking energy: -35.448 Base-Backbone interact. energy: -0.415 local terms energy: -92.397176 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -481.759263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.759263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.759263 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -144.935 Base-Backbone interact. energy: 0.179 local terms energy: -143.200522 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -447.650868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.650868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.650868 (E_RNA) where: Base-Base interactions energy: -300.762 where: short stacking energy: -146.501 Base-Backbone interact. energy: 0.206 local terms energy: -147.094875 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -437.471290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.471290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.471290 (E_RNA) where: Base-Base interactions energy: -298.969 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.134 local terms energy: -138.367619 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -400.021812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.021812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.021812 (E_RNA) where: Base-Base interactions energy: -263.067 where: short stacking energy: -111.393 Base-Backbone interact. energy: 0.619 local terms energy: -137.574081 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -435.070351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.070351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.070351 (E_RNA) where: Base-Base interactions energy: -290.666 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.046 local terms energy: -144.358675 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -352.131363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.131363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.131363 (E_RNA) where: Base-Base interactions energy: -225.042 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.333 local terms energy: -126.756114 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.783 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: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -338.466099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.466099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.466099 (E_RNA) where: Base-Base interactions energy: -228.987 where: short stacking energy: -106.510 Base-Backbone interact. energy: -0.526 local terms energy: -108.953060 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -21.055 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -219.716181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.716181 (E_RNA) where: Base-Base interactions energy: -116.452 where: short stacking energy: -64.991 Base-Backbone interact. energy: 0.157 local terms energy: -103.421402 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -13.930 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: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -142.547264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.547264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.547264 (E_RNA) where: Base-Base interactions energy: -54.292 where: short stacking energy: -52.177 Base-Backbone interact. energy: 0.165 local terms energy: -88.419881 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -0.841 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: 473 Temperature: 1.350000 Total energy: -138.237716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.237716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.237716 (E_RNA) where: Base-Base interactions energy: -65.619 where: short stacking energy: -42.539 Base-Backbone interact. energy: 3.195 local terms energy: -75.813837 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -488.006450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.006450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.006450 (E_RNA) where: Base-Base interactions energy: -333.474 where: short stacking energy: -141.954 Base-Backbone interact. energy: 0.568 local terms energy: -155.101010 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -446.784843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.784843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.784843 (E_RNA) where: Base-Base interactions energy: -302.023 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.323 local terms energy: -144.438382 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -453.057769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.057769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.057769 (E_RNA) where: Base-Base interactions energy: -308.306 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.049 local terms energy: -144.702698 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -44.642 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -403.154570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.154570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.154570 (E_RNA) where: Base-Base interactions energy: -274.891 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.928 local terms energy: -127.335490 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -420.170353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.170353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.170353 (E_RNA) where: Base-Base interactions energy: -278.138 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.407 local terms energy: -141.625109 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -43.574 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -339.314137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.314137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.314137 (E_RNA) where: Base-Base interactions energy: -209.878 where: short stacking energy: -98.332 Base-Backbone interact. energy: -1.386 local terms energy: -128.049752 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -20.305 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -237.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.069156 (E_RNA) where: Base-Base interactions energy: -125.629 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.604 local terms energy: -110.836669 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -356.551666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.551666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.551666 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -108.284 Base-Backbone interact. energy: -0.557 local terms energy: -111.464837 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -25.678 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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -166.049701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.049701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.049701 (E_RNA) where: Base-Base interactions energy: -81.293 where: short stacking energy: -52.667 Base-Backbone interact. energy: -0.167 local terms energy: -84.589646 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -148.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.670724 (E_RNA) where: Base-Base interactions energy: -66.183 where: short stacking energy: -37.950 Base-Backbone interact. energy: 0.740 local terms energy: -83.227767 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 5.493 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -488.417255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.417255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.417255 (E_RNA) where: Base-Base interactions energy: -340.125 where: short stacking energy: -144.538 Base-Backbone interact. energy: 0.112 local terms energy: -148.403482 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -456.458710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.458710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.458710 (E_RNA) where: Base-Base interactions energy: -301.042 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.024 local terms energy: -155.392368 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -443.567413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.567413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.567413 (E_RNA) where: Base-Base interactions energy: -294.491 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.437 local terms energy: -148.639439 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -420.066560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.066560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.066560 (E_RNA) where: Base-Base interactions energy: -278.383 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.776 local terms energy: -140.907967 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -388.226915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.226915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.226915 (E_RNA) where: Base-Base interactions energy: -268.614 where: short stacking energy: -117.470 Base-Backbone interact. energy: 0.040 local terms energy: -119.653242 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -349.617661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617661 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -93.385 Base-Backbone interact. energy: -0.702 local terms energy: -107.394619 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -14.651 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -234.347509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.347509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.347509 (E_RNA) where: Base-Base interactions energy: -133.209 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.265 local terms energy: -100.874128 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -13.538 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -356.096629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.096629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.096629 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.160 local terms energy: -117.442112 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -28.233 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: 475 Temperature: 1.300000 Total energy: -160.839679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.839679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.839679 (E_RNA) where: Base-Base interactions energy: -68.730 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.190 local terms energy: -91.919860 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -0.906 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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -184.654104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.654104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.654104 (E_RNA) where: Base-Base interactions energy: -101.203 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.586 local terms energy: -82.864271 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -2.029 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -487.423454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.423454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.423454 (E_RNA) where: Base-Base interactions energy: -336.394 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.485 local terms energy: -150.543786 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -38.590 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -452.424987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.424987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.424987 (E_RNA) where: Base-Base interactions energy: -302.294 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.138 local terms energy: -149.993046 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -436.081718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.081718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.081718 (E_RNA) where: Base-Base interactions energy: -285.228 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.223 local terms energy: -150.631025 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -416.926487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.926487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.926487 (E_RNA) where: Base-Base interactions energy: -282.150 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.079 local terms energy: -134.697840 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -37.275 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: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -403.054488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.054488 (E_RNA) where: Base-Base interactions energy: -277.482 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.804 local terms energy: -124.768952 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -26.718 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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -392.747726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.747726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.747726 (E_RNA) where: Base-Base interactions energy: -265.758 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.067 local terms energy: -126.923519 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -369.540095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.540095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540095 (E_RNA) where: Base-Base interactions energy: -244.567 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.782 local terms energy: -124.191507 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -25.615 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: 476 Temperature: 1.250000 Total energy: -246.902945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.902945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.902945 (E_RNA) where: Base-Base interactions energy: -133.405 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.565 local terms energy: -112.933169 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -16.839 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -135.428723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.428723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.428723 (E_RNA) where: Base-Base interactions energy: -49.856 where: short stacking energy: -35.609 Base-Backbone interact. energy: -0.317 local terms energy: -85.254991 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -126.514605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.514605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.514605 (E_RNA) where: Base-Base interactions energy: -46.980 where: short stacking energy: -30.475 Base-Backbone interact. energy: 2.137 local terms energy: -81.671719 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: 2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -501.431956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.431956 (E_RNA) where: Base-Base interactions energy: -339.919 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.393 local terms energy: -161.119516 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -449.093431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.093431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.093431 (E_RNA) where: Base-Base interactions energy: -297.751 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.735 local terms energy: -150.607938 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -434.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.384300 (E_RNA) where: Base-Base interactions energy: -295.095 where: short stacking energy: -134.828 Base-Backbone interact. energy: -0.263 local terms energy: -139.025632 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -422.457696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.457696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.457696 (E_RNA) where: Base-Base interactions energy: -291.842 where: short stacking energy: -119.422 Base-Backbone interact. energy: -1.088 local terms energy: -129.528424 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -31.595 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -413.896787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.896787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.896787 (E_RNA) where: Base-Base interactions energy: -272.203 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.037 local terms energy: -141.656496 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -388.927138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.927138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.927138 (E_RNA) where: Base-Base interactions energy: -259.177 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.092 local terms energy: -129.657794 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -350.828002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.828002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.828002 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -87.335 Base-Backbone interact. energy: -0.560 local terms energy: -115.722953 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -21.832 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: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -229.715655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.715655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.715655 (E_RNA) where: Base-Base interactions energy: -138.699 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.401 local terms energy: -90.615278 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -9.749 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: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -167.285427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.285427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.285427 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -28.063 Base-Backbone interact. energy: -1.084 local terms energy: -77.359844 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: 3.800 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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -145.232331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.232331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.232331 (E_RNA) where: Base-Base interactions energy: -55.196 where: short stacking energy: -37.231 Base-Backbone interact. energy: 1.339 local terms energy: -91.375603 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: 1.725 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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -488.019133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.019133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.019133 (E_RNA) where: Base-Base interactions energy: -342.446 where: short stacking energy: -140.934 Base-Backbone interact. energy: 0.504 local terms energy: -146.077241 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -455.159822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.159822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.159822 (E_RNA) where: Base-Base interactions energy: -308.069 where: short stacking energy: -143.512 Base-Backbone interact. energy: -0.279 local terms energy: -146.812167 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -38.586 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -425.304406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.304406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.304406 (E_RNA) where: Base-Base interactions energy: -282.087 where: short stacking energy: -126.898 Base-Backbone interact. energy: -1.056 local terms energy: -142.161294 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -438.817775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.817775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.817775 (E_RNA) where: Base-Base interactions energy: -299.832 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.006 local terms energy: -138.979934 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -44.296 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -406.175757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.175757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.175757 (E_RNA) where: Base-Base interactions energy: -266.298 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.124 local terms energy: -139.753630 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -367.240433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.240433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.240433 (E_RNA) where: Base-Base interactions energy: -242.272 where: short stacking energy: -112.128 Base-Backbone interact. energy: 0.957 local terms energy: -125.925709 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -357.474402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.474402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.474402 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -103.932 Base-Backbone interact. energy: -0.142 local terms energy: -123.633425 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -221.567995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.567995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.567995 (E_RNA) where: Base-Base interactions energy: -127.023 where: short stacking energy: -64.949 Base-Backbone interact. energy: -1.123 local terms energy: -93.422420 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -186.277020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.277020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.277020 (E_RNA) where: Base-Base interactions energy: -94.592 where: short stacking energy: -58.830 Base-Backbone interact. energy: -0.927 local terms energy: -90.757989 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -140.881098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.881098 (E_RNA) where: Base-Base interactions energy: -51.150 where: short stacking energy: -43.076 Base-Backbone interact. energy: 0.147 local terms energy: -89.878680 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -2.981 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -481.870352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.870352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.870352 (E_RNA) where: Base-Base interactions energy: -327.098 where: short stacking energy: -135.840 Base-Backbone interact. energy: -1.041 local terms energy: -153.731671 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -38.620 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -462.544695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.544695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.544695 (E_RNA) where: Base-Base interactions energy: -318.385 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.095 local terms energy: -144.063912 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -414.300974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.300974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.300974 (E_RNA) where: Base-Base interactions energy: -272.882 where: short stacking energy: -119.144 Base-Backbone interact. energy: -1.095 local terms energy: -140.324404 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -435.565854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.565854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.565854 (E_RNA) where: Base-Base interactions energy: -285.070 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.028 local terms energy: -150.467529 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -392.418214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.418214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.418214 (E_RNA) where: Base-Base interactions energy: -268.265 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.252 local terms energy: -123.901350 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -373.797579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.797579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.797579 (E_RNA) where: Base-Base interactions energy: -242.304 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.216 local terms energy: -131.277406 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -360.985894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.985894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.985894 (E_RNA) where: Base-Base interactions energy: -246.749 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.651 local terms energy: -113.586190 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -21.901 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: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -185.436979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.436979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.436979 (E_RNA) where: Base-Base interactions energy: -76.232 where: short stacking energy: -45.897 Base-Backbone interact. energy: 0.463 local terms energy: -109.668407 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -6.126 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: 479 Temperature: 1.300000 Total energy: -213.986550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.986550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.986550 (E_RNA) where: Base-Base interactions energy: -123.380 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.106 local terms energy: -90.500324 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -135.801561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.801561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.801561 (E_RNA) where: Base-Base interactions energy: -39.294 where: short stacking energy: -37.575 Base-Backbone interact. energy: 0.721 local terms energy: -97.228568 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: 0.566 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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -484.260321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.260321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.260321 (E_RNA) where: Base-Base interactions energy: -341.849 where: short stacking energy: -144.708 Base-Backbone interact. energy: 0.332 local terms energy: -142.743410 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.441 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -464.145973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.145973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.145973 (E_RNA) where: Base-Base interactions energy: -307.341 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.247 local terms energy: -156.558597 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -452.053586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.053586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.053586 (E_RNA) where: Base-Base interactions energy: -313.315 where: short stacking energy: -141.004 Base-Backbone interact. energy: 0.325 local terms energy: -139.064528 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -41.781 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -418.589834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.589834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.589834 (E_RNA) where: Base-Base interactions energy: -277.782 where: short stacking energy: -122.358 Base-Backbone interact. energy: 0.162 local terms energy: -140.969425 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -31.953 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -397.979266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.979266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.979266 (E_RNA) where: Base-Base interactions energy: -261.023 where: short stacking energy: -120.817 Base-Backbone interact. energy: 0.062 local terms energy: -137.018804 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -403.138885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.138885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.138885 (E_RNA) where: Base-Base interactions energy: -277.586 where: short stacking energy: -127.923 Base-Backbone interact. energy: -0.622 local terms energy: -124.930666 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -359.930822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.930822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.930822 (E_RNA) where: Base-Base interactions energy: -236.508 where: short stacking energy: -105.580 Base-Backbone interact. energy: -0.270 local terms energy: -123.152891 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -184.051672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.051672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.051672 (E_RNA) where: Base-Base interactions energy: -99.582 where: short stacking energy: -53.415 Base-Backbone interact. energy: -0.781 local terms energy: -83.689337 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -216.090026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.090026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.090026 (E_RNA) where: Base-Base interactions energy: -125.831 where: short stacking energy: -66.178 Base-Backbone interact. energy: 1.818 local terms energy: -92.076614 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.964 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: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -139.453966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.453966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.453966 (E_RNA) where: Base-Base interactions energy: -53.930 where: short stacking energy: -48.326 Base-Backbone interact. energy: 2.008 local terms energy: -87.532179 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -494.673743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.673743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673743 (E_RNA) where: Base-Base interactions energy: -344.200 where: short stacking energy: -149.371 Base-Backbone interact. energy: 0.065 local terms energy: -150.539439 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -464.470527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.470527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.470527 (E_RNA) where: Base-Base interactions energy: -320.191 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.638 local terms energy: -143.640849 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -445.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.848067 (E_RNA) where: Base-Base interactions energy: -295.205 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.011 local terms energy: -150.631875 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -42.851 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -386.478714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.478714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.478714 (E_RNA) where: Base-Base interactions energy: -265.306 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.383 local terms energy: -120.790075 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -406.044290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.044290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.044290 (E_RNA) where: Base-Base interactions energy: -274.064 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.306 local terms energy: -131.675008 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -384.212799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.212799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.212799 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.110 local terms energy: -120.263446 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -34.021 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: 481 Temperature: 1.200000 Total energy: -347.513177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.513177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.513177 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -99.669 Base-Backbone interact. energy: 0.072 local terms energy: -104.949955 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -247.138779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.138779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.138779 (E_RNA) where: Base-Base interactions energy: -146.072 where: short stacking energy: -81.694 Base-Backbone interact. energy: 0.885 local terms energy: -101.951876 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -15.491 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -191.579013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.579013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.579013 (E_RNA) where: Base-Base interactions energy: -114.834 where: short stacking energy: -56.892 Base-Backbone interact. energy: 3.184 local terms energy: -79.928065 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -136.595192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.595192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.595192 (E_RNA) where: Base-Base interactions energy: -55.917 where: short stacking energy: -46.103 Base-Backbone interact. energy: -0.351 local terms energy: -80.326457 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -5.847 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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -488.552857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.552857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.552857 (E_RNA) where: Base-Base interactions energy: -328.685 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.578 local terms energy: -159.289736 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -459.924754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.924754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.924754 (E_RNA) where: Base-Base interactions energy: -305.703 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.027 local terms energy: -154.195401 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -44.408 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: 482 Temperature: 1.000000 Total energy: -434.725752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.725752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.725752 (E_RNA) where: Base-Base interactions energy: -290.920 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.010 local terms energy: -143.795656 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -392.829235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.829235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.829235 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.550 local terms energy: -124.742957 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -26.912 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -422.276848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.276848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.276848 (E_RNA) where: Base-Base interactions energy: -279.956 where: short stacking energy: -122.331 Base-Backbone interact. energy: 0.287 local terms energy: -142.607742 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.962 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: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -374.348399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.348399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.348399 (E_RNA) where: Base-Base interactions energy: -250.623 where: short stacking energy: -120.119 Base-Backbone interact. energy: 0.122 local terms energy: -123.847307 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -27.389 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: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -364.603103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.603103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.603103 (E_RNA) where: Base-Base interactions energy: -240.357 where: short stacking energy: -106.360 Base-Backbone interact. energy: -1.082 local terms energy: -123.164356 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.929 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -240.099718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.099718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.099718 (E_RNA) where: Base-Base interactions energy: -127.919 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.876 local terms energy: -111.304297 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -11.284 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: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -218.203265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.203265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.203265 (E_RNA) where: Base-Base interactions energy: -129.289 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.131 local terms energy: -88.783631 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -180.500209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.500209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.500209 (E_RNA) where: Base-Base interactions energy: -85.321 where: short stacking energy: -59.222 Base-Backbone interact. energy: -2.893 local terms energy: -92.285872 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -9.638 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -491.027325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.027325 (E_RNA) where: Base-Base interactions energy: -338.708 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.378 local terms energy: -151.940464 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.056 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -447.114046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.114046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.114046 (E_RNA) where: Base-Base interactions energy: -298.257 where: short stacking energy: -130.144 Base-Backbone interact. energy: -0.228 local terms energy: -148.628746 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -444.191518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.191518 (E_RNA) where: Base-Base interactions energy: -290.511 where: short stacking energy: -135.681 Base-Backbone interact. energy: -0.491 local terms energy: -153.189357 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -432.846807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.846807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.846807 (E_RNA) where: Base-Base interactions energy: -295.250 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.276 local terms energy: -137.320508 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -374.909460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.909460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.909460 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.619 local terms energy: -125.442400 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -392.009416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.009416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.009416 (E_RNA) where: Base-Base interactions energy: -266.566 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.207 local terms energy: -125.235623 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -356.666787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.666787 (E_RNA) where: Base-Base interactions energy: -235.924 where: short stacking energy: -112.359 Base-Backbone interact. energy: 0.874 local terms energy: -121.615942 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.027 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -253.683923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.683923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.683923 (E_RNA) where: Base-Base interactions energy: -162.826 where: short stacking energy: -86.938 Base-Backbone interact. energy: -0.605 local terms energy: -90.252204 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -218.941916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.941916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.941916 (E_RNA) where: Base-Base interactions energy: -113.592 where: short stacking energy: -55.456 Base-Backbone interact. energy: -0.293 local terms energy: -105.056391 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -131.486443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.486443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.486443 (E_RNA) where: Base-Base interactions energy: -59.068 where: short stacking energy: -28.958 Base-Backbone interact. energy: -1.137 local terms energy: -71.280827 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: 7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -486.512916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.512916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.512916 (E_RNA) where: Base-Base interactions energy: -343.158 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.495 local terms energy: -142.859993 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -466.547695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.547695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.547695 (E_RNA) where: Base-Base interactions energy: -315.578 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.768 local terms energy: -150.201334 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -41.027 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: 484 Temperature: 1.000000 Total energy: -449.186577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.186577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.186577 (E_RNA) where: Base-Base interactions energy: -297.555 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.018 local terms energy: -151.613153 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -429.629533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.629533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.629533 (E_RNA) where: Base-Base interactions energy: -290.440 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.242 local terms energy: -138.947586 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.422 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -417.660910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.660910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.660910 (E_RNA) where: Base-Base interactions energy: -289.209 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.717 local terms energy: -127.734788 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -375.039418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.039418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.039418 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.985 local terms energy: -119.091444 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -352.342937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.342937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.342937 (E_RNA) where: Base-Base interactions energy: -244.551 where: short stacking energy: -119.399 Base-Backbone interact. energy: 1.333 local terms energy: -109.124804 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -227.657927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.657927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.657927 (E_RNA) where: Base-Base interactions energy: -136.154 where: short stacking energy: -72.746 Base-Backbone interact. energy: 0.552 local terms energy: -92.056352 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -11.507 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: 484 Temperature: 1.300000 Total energy: -209.915920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.915920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.915920 (E_RNA) where: Base-Base interactions energy: -116.604 where: short stacking energy: -54.527 Base-Backbone interact. energy: -0.339 local terms energy: -92.972649 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -5.755 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -141.170727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.170727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.170727 (E_RNA) where: Base-Base interactions energy: -59.767 where: short stacking energy: -50.969 Base-Backbone interact. energy: -0.688 local terms energy: -80.715491 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -4.067 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -479.762196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.762196 (E_RNA) where: Base-Base interactions energy: -329.852 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.515 local terms energy: -149.395841 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -446.817073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.817073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.817073 (E_RNA) where: Base-Base interactions energy: -296.070 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.631 local terms energy: -150.115738 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -26.314 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: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -463.380985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.380985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.380985 (E_RNA) where: Base-Base interactions energy: -315.290 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.567 local terms energy: -147.524094 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -427.265187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.265187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.265187 (E_RNA) where: Base-Base interactions energy: -287.891 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.789 local terms energy: -138.584818 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -419.619718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.619718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.619718 (E_RNA) where: Base-Base interactions energy: -284.992 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.210 local terms energy: -134.417975 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.668 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -377.593056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.593056 (E_RNA) where: Base-Base interactions energy: -258.944 where: short stacking energy: -101.605 Base-Backbone interact. energy: 0.063 local terms energy: -118.711992 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -28.160 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: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -350.560783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.560783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.560783 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -102.438 Base-Backbone interact. energy: 0.921 local terms energy: -116.141581 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -26.067 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -235.375834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.375834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.375834 (E_RNA) where: Base-Base interactions energy: -146.362 where: short stacking energy: -65.040 Base-Backbone interact. energy: -0.656 local terms energy: -88.358100 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.567 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -221.307129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.307129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307129 (E_RNA) where: Base-Base interactions energy: -126.427 where: short stacking energy: -65.755 Base-Backbone interact. energy: -0.300 local terms energy: -94.580823 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -12.616 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: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -159.126803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.126803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.126803 (E_RNA) where: Base-Base interactions energy: -74.166 where: short stacking energy: -42.962 Base-Backbone interact. energy: 1.425 local terms energy: -86.385397 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -4.959 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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -488.438653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.438653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438653 (E_RNA) where: Base-Base interactions energy: -346.611 where: short stacking energy: -149.705 Base-Backbone interact. energy: 1.370 local terms energy: -143.197960 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -447.382701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.382701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.382701 (E_RNA) where: Base-Base interactions energy: -301.514 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.006 local terms energy: -145.862213 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -446.244089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.244089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.244089 (E_RNA) where: Base-Base interactions energy: -297.523 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.011 local terms energy: -148.709574 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -409.020133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.020133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.020133 (E_RNA) where: Base-Base interactions energy: -285.986 where: short stacking energy: -124.819 Base-Backbone interact. energy: -0.219 local terms energy: -122.815247 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.574 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -369.484265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.484265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.484265 (E_RNA) where: Base-Base interactions energy: -239.169 where: short stacking energy: -106.463 Base-Backbone interact. energy: -3.858 local terms energy: -126.456722 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -422.048304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.048304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.048304 (E_RNA) where: Base-Base interactions energy: -286.117 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.165 local terms energy: -135.765843 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -368.491939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.491939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.491939 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.084 local terms energy: -116.856765 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -32.503 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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -229.338081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.338081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.338081 (E_RNA) where: Base-Base interactions energy: -131.356 where: short stacking energy: -67.506 Base-Backbone interact. energy: -1.743 local terms energy: -96.238549 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -15.510 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: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -205.274635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.274635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.274635 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -47.673 Base-Backbone interact. energy: 2.245 local terms energy: -102.859859 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -179.520966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.520966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.520966 (E_RNA) where: Base-Base interactions energy: -104.034 where: short stacking energy: -60.303 Base-Backbone interact. energy: -1.332 local terms energy: -74.154499 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: 1.446 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -488.522469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.522469 (E_RNA) where: Base-Base interactions energy: -343.727 where: short stacking energy: -135.036 Base-Backbone interact. energy: -1.177 local terms energy: -143.618403 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -39.022 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -448.809810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.809810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.809810 (E_RNA) where: Base-Base interactions energy: -304.505 where: short stacking energy: -136.476 Base-Backbone interact. energy: -0.097 local terms energy: -144.207107 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -433.839652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.839652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.839652 (E_RNA) where: Base-Base interactions energy: -282.452 where: short stacking energy: -139.161 Base-Backbone interact. energy: 1.116 local terms energy: -152.503217 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -390.409349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.409349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409349 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -120.082 Base-Backbone interact. energy: -0.742 local terms energy: -121.523641 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -29.430 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -404.020819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.020819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.020819 (E_RNA) where: Base-Base interactions energy: -277.196 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.268 local terms energy: -126.556844 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -415.003787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.003787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.003787 (E_RNA) where: Base-Base interactions energy: -281.909 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.109 local terms energy: -132.986030 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -398.952330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.952330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.952330 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -117.030 Base-Backbone interact. energy: 0.264 local terms energy: -141.530133 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -35.960 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: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -223.955181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.955181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.955181 (E_RNA) where: Base-Base interactions energy: -129.409 where: short stacking energy: -75.160 Base-Backbone interact. energy: -0.436 local terms energy: -94.110247 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -10.175 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -216.482074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.482074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.482074 (E_RNA) where: Base-Base interactions energy: -123.926 where: short stacking energy: -64.533 Base-Backbone interact. energy: 0.847 local terms energy: -93.403721 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -153.826477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.826477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.826477 (E_RNA) where: Base-Base interactions energy: -72.332 where: short stacking energy: -50.864 Base-Backbone interact. energy: 4.487 local terms energy: -85.981374 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -479.606717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.606717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.606717 (E_RNA) where: Base-Base interactions energy: -325.751 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.453 local terms energy: -153.402620 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -452.893405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.893405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.893405 (E_RNA) where: Base-Base interactions energy: -315.312 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.051 local terms energy: -137.530721 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -443.059478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.059478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.059478 (E_RNA) where: Base-Base interactions energy: -288.456 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.265 local terms energy: -154.338660 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -404.292999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.292999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.292999 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -123.640 Base-Backbone interact. energy: -1.727 local terms energy: -136.272378 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -413.592137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.592137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.592137 (E_RNA) where: Base-Base interactions energy: -272.965 where: short stacking energy: -120.523 Base-Backbone interact. energy: -0.009 local terms energy: -140.618548 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -404.961594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.961594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.961594 (E_RNA) where: Base-Base interactions energy: -271.222 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.407 local terms energy: -133.332910 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -401.624762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.624762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.624762 (E_RNA) where: Base-Base interactions energy: -276.128 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.970 local terms energy: -124.526498 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -222.686499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.686499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.686499 (E_RNA) where: Base-Base interactions energy: -129.267 where: short stacking energy: -68.216 Base-Backbone interact. energy: -0.377 local terms energy: -93.042807 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.077 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -204.366932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.366932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.366932 (E_RNA) where: Base-Base interactions energy: -109.644 where: short stacking energy: -54.581 Base-Backbone interact. energy: -1.270 local terms energy: -93.452721 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -124.976513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.976513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.976513 (E_RNA) where: Base-Base interactions energy: -44.303 where: short stacking energy: -38.974 Base-Backbone interact. energy: -0.393 local terms energy: -80.280875 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -482.719115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.719115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.719115 (E_RNA) where: Base-Base interactions energy: -340.344 where: short stacking energy: -149.108 Base-Backbone interact. energy: 0.737 local terms energy: -143.112372 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -447.693082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.693082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.693082 (E_RNA) where: Base-Base interactions energy: -309.261 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.024 local terms energy: -138.408583 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -460.152537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.152537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.152537 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.160 local terms energy: -144.196504 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -428.723302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.723302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.723302 (E_RNA) where: Base-Base interactions energy: -295.202 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.004 local terms energy: -133.517771 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -398.304249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.304249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.304249 (E_RNA) where: Base-Base interactions energy: -268.810 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.732 local terms energy: -128.762463 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -397.333488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.333488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.333488 (E_RNA) where: Base-Base interactions energy: -257.009 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.674 local terms energy: -139.650043 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -405.948188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.948188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.948188 (E_RNA) where: Base-Base interactions energy: -262.761 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.830 local terms energy: -142.356806 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -35.141 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: 489 Temperature: 1.250000 Total energy: -233.160591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.160591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.160591 (E_RNA) where: Base-Base interactions energy: -141.247 where: short stacking energy: -53.037 Base-Backbone interact. energy: -0.870 local terms energy: -91.043194 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: 0.085 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -196.553891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.553891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.553891 (E_RNA) where: Base-Base interactions energy: -114.000 where: short stacking energy: -64.117 Base-Backbone interact. energy: -1.213 local terms energy: -81.340027 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -138.033893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.033893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.033893 (E_RNA) where: Base-Base interactions energy: -63.392 where: short stacking energy: -35.106 Base-Backbone interact. energy: 0.346 local terms energy: -74.987767 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: 2.021 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -460.449698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.449698 (E_RNA) where: Base-Base interactions energy: -307.035 where: short stacking energy: -138.142 Base-Backbone interact. energy: 2.278 local terms energy: -155.692973 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -476.978798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.978798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.978798 (E_RNA) where: Base-Base interactions energy: -329.323 where: short stacking energy: -142.597 Base-Backbone interact. energy: -0.782 local terms energy: -146.874086 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -427.997659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.997659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.997659 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.849 local terms energy: -134.602964 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -435.913617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.913617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.913617 (E_RNA) where: Base-Base interactions energy: -292.777 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.147 local terms energy: -142.989013 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -427.817198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.817198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.817198 (E_RNA) where: Base-Base interactions energy: -290.121 where: short stacking energy: -125.143 Base-Backbone interact. energy: -0.085 local terms energy: -137.611258 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -388.133423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.133423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.133423 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.387 local terms energy: -128.320256 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -358.512259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.512259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.512259 (E_RNA) where: Base-Base interactions energy: -242.819 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.290 local terms energy: -115.402895 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -29.896 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -229.837139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.837139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.837139 (E_RNA) where: Base-Base interactions energy: -123.463 where: short stacking energy: -62.374 Base-Backbone interact. energy: -1.684 local terms energy: -104.690715 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -241.987504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.987504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.987504 (E_RNA) where: Base-Base interactions energy: -146.463 where: short stacking energy: -91.228 Base-Backbone interact. energy: -0.154 local terms energy: -95.370316 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -124.624758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.624758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.624758 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -40.451 Base-Backbone interact. energy: -0.444 local terms energy: -83.729958 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: 1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -470.166596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.166596 (E_RNA) where: Base-Base interactions energy: -315.852 where: short stacking energy: -145.658 Base-Backbone interact. energy: 0.429 local terms energy: -154.744316 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -493.252601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.252601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.252601 (E_RNA) where: Base-Base interactions energy: -338.685 where: short stacking energy: -139.207 Base-Backbone interact. energy: 0.406 local terms energy: -154.974107 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -442.295496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.295496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.295496 (E_RNA) where: Base-Base interactions energy: -302.733 where: short stacking energy: -136.365 Base-Backbone interact. energy: -0.126 local terms energy: -139.436595 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -437.188568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.188568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.188568 (E_RNA) where: Base-Base interactions energy: -308.590 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.122 local terms energy: -128.477157 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -415.177520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.177520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.177520 (E_RNA) where: Base-Base interactions energy: -270.537 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.112 local terms energy: -144.528890 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -343.138349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.138349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.138349 (E_RNA) where: Base-Base interactions energy: -218.067 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.814 local terms energy: -124.257620 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -26.917 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: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -331.259887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.259887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.259887 (E_RNA) where: Base-Base interactions energy: -223.196 where: short stacking energy: -94.558 Base-Backbone interact. energy: 3.362 local terms energy: -111.426024 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -246.336126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.336126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.336126 (E_RNA) where: Base-Base interactions energy: -146.992 where: short stacking energy: -90.675 Base-Backbone interact. energy: -0.358 local terms energy: -98.985930 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -230.531433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.531433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.531433 (E_RNA) where: Base-Base interactions energy: -133.837 where: short stacking energy: -72.654 Base-Backbone interact. energy: -0.286 local terms energy: -96.407745 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -146.722827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.722827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.722827 (E_RNA) where: Base-Base interactions energy: -63.673 where: short stacking energy: -45.350 Base-Backbone interact. energy: -0.977 local terms energy: -82.072913 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -14.358 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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -489.318018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.318018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318018 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.454 local terms energy: -153.651022 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -459.609905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.609905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.609905 (E_RNA) where: Base-Base interactions energy: -311.289 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.268 local terms energy: -148.053036 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -44.668 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -427.621242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.621242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.621242 (E_RNA) where: Base-Base interactions energy: -298.095 where: short stacking energy: -133.469 Base-Backbone interact. energy: 0.008 local terms energy: -129.534877 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -33.240 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -433.626736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.626736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.626736 (E_RNA) where: Base-Base interactions energy: -298.782 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.063 local terms energy: -134.781483 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -407.791214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.791214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.791214 (E_RNA) where: Base-Base interactions energy: -273.526 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.028 local terms energy: -134.236674 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -35.652 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: 492 Temperature: 1.150000 Total energy: -349.061233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.061233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.061233 (E_RNA) where: Base-Base interactions energy: -228.690 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.714 local terms energy: -119.657134 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -332.846511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.846511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.846511 (E_RNA) where: Base-Base interactions energy: -227.330 where: short stacking energy: -91.962 Base-Backbone interact. energy: 5.053 local terms energy: -110.569196 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -19.503 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -246.540388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.540388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.540388 (E_RNA) where: Base-Base interactions energy: -148.179 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.307 local terms energy: -98.054975 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -10.115 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -234.348342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.348342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.348342 (E_RNA) where: Base-Base interactions energy: -138.072 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.639 local terms energy: -95.636601 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -117.645067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.645067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.645067 (E_RNA) where: Base-Base interactions energy: -50.103 where: short stacking energy: -41.867 Base-Backbone interact. energy: 1.890 local terms energy: -69.432030 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: 4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -495.260400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.260400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.260400 (E_RNA) where: Base-Base interactions energy: -343.772 where: short stacking energy: -146.983 Base-Backbone interact. energy: 1.265 local terms energy: -152.753684 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -458.287708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.287708 (E_RNA) where: Base-Base interactions energy: -308.756 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.124 local terms energy: -149.408055 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -45.951 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -441.835400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.835400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.835400 (E_RNA) where: Base-Base interactions energy: -299.353 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.143 local terms energy: -142.338865 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -34.471 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: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -414.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.957005 (E_RNA) where: Base-Base interactions energy: -270.271 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.247 local terms energy: -144.439457 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -423.153868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.153868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.153868 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.755 local terms energy: -135.750604 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -330.409959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.409959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.409959 (E_RNA) where: Base-Base interactions energy: -220.643 where: short stacking energy: -102.374 Base-Backbone interact. energy: -0.113 local terms energy: -109.654133 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -352.246934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.246934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.246934 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.554 local terms energy: -120.735875 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -206.804422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.804422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.804422 (E_RNA) where: Base-Base interactions energy: -114.947 where: short stacking energy: -72.242 Base-Backbone interact. energy: -0.172 local terms energy: -91.684687 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -14.896 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: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -203.363383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.363383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.363383 (E_RNA) where: Base-Base interactions energy: -122.276 where: short stacking energy: -67.751 Base-Backbone interact. energy: 1.206 local terms energy: -82.294005 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -133.819099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.819099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.819099 (E_RNA) where: Base-Base interactions energy: -52.413 where: short stacking energy: -46.232 Base-Backbone interact. energy: 0.990 local terms energy: -82.395892 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -488.823094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.823094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.823094 (E_RNA) where: Base-Base interactions energy: -338.543 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.329 local terms energy: -149.950732 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -443.457625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.457625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.457625 (E_RNA) where: Base-Base interactions energy: -295.398 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.198 local terms energy: -147.862016 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -429.070632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.070632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.070632 (E_RNA) where: Base-Base interactions energy: -294.633 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.137 local terms energy: -134.300356 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -417.270991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.270991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.270991 (E_RNA) where: Base-Base interactions energy: -296.385 where: short stacking energy: -128.279 Base-Backbone interact. energy: 0.415 local terms energy: -121.300624 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -369.307378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.307378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.307378 (E_RNA) where: Base-Base interactions energy: -248.209 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.465 local terms energy: -120.633194 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.840 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -400.419441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.419441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.419441 (E_RNA) where: Base-Base interactions energy: -272.390 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.113 local terms energy: -127.916515 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -38.930 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: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -360.978154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.978154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.978154 (E_RNA) where: Base-Base interactions energy: -236.472 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.954 local terms energy: -123.552509 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -217.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.489422 (E_RNA) where: Base-Base interactions energy: -115.953 where: short stacking energy: -59.828 Base-Backbone interact. energy: -0.392 local terms energy: -101.144997 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -202.028052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.028052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.028052 (E_RNA) where: Base-Base interactions energy: -112.177 where: short stacking energy: -68.704 Base-Backbone interact. energy: 0.073 local terms energy: -89.924028 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -11.012 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: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -135.163978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.163978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.163978 (E_RNA) where: Base-Base interactions energy: -61.617 where: short stacking energy: -35.495 Base-Backbone interact. energy: -2.596 local terms energy: -70.950731 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: 3.661 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -482.835967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.835967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.835967 (E_RNA) where: Base-Base interactions energy: -333.556 where: short stacking energy: -144.826 Base-Backbone interact. energy: -1.229 local terms energy: -148.051128 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -15.176 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: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -458.530926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.530926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.530926 (E_RNA) where: Base-Base interactions energy: -313.220 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.010 local terms energy: -145.300870 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.772 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: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -433.851437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.851437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.851437 (E_RNA) where: Base-Base interactions energy: -289.473 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.140 local terms energy: -144.237831 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -420.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.709539 (E_RNA) where: Base-Base interactions energy: -290.047 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.800 local terms energy: -129.862448 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -361.257492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.257492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.257492 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.349 local terms energy: -118.225466 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -25.760 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -427.756841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.756841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.756841 (E_RNA) where: Base-Base interactions energy: -291.244 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.247 local terms energy: -136.265904 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.656 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -343.890152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.890152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.890152 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -97.922 Base-Backbone interact. energy: 1.226 local terms energy: -102.125228 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -228.530046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.530046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.530046 (E_RNA) where: Base-Base interactions energy: -128.149 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.097 local terms energy: -100.284469 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -217.255872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.255872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.255872 (E_RNA) where: Base-Base interactions energy: -118.993 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.571 local terms energy: -97.691701 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -135.673549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.673549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.673549 (E_RNA) where: Base-Base interactions energy: -67.015 where: short stacking energy: -44.235 Base-Backbone interact. energy: 1.707 local terms energy: -70.366170 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -484.063761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.063761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.063761 (E_RNA) where: Base-Base interactions energy: -335.188 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.472 local terms energy: -148.404087 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -42.829 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: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -455.529600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.529600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529600 (E_RNA) where: Base-Base interactions energy: -305.366 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.486 local terms energy: -149.677355 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -425.699337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.699337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.699337 (E_RNA) where: Base-Base interactions energy: -289.633 where: short stacking energy: -125.333 Base-Backbone interact. energy: 1.244 local terms energy: -137.310507 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -430.351222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.351222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.351222 (E_RNA) where: Base-Base interactions energy: -287.797 where: short stacking energy: -122.456 Base-Backbone interact. energy: -0.206 local terms energy: -142.348475 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -422.277649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.277649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.277649 (E_RNA) where: Base-Base interactions energy: -293.382 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.312 local terms energy: -128.583807 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -394.157856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.157856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157856 (E_RNA) where: Base-Base interactions energy: -273.307 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.107 local terms energy: -120.743719 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -255.509498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.509498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.509498 (E_RNA) where: Base-Base interactions energy: -154.772 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.449 local terms energy: -100.287903 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -18.798 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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -333.302998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.302998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.302998 (E_RNA) where: Base-Base interactions energy: -219.341 where: short stacking energy: -93.884 Base-Backbone interact. energy: -0.654 local terms energy: -113.308261 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -20.722 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -222.134847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.134847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.134847 (E_RNA) where: Base-Base interactions energy: -130.209 where: short stacking energy: -60.237 Base-Backbone interact. energy: 0.012 local terms energy: -91.938006 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -127.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.929241 (E_RNA) where: Base-Base interactions energy: -46.866 where: short stacking energy: -45.471 Base-Backbone interact. energy: -1.041 local terms energy: -80.021672 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -485.508615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.508615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.508615 (E_RNA) where: Base-Base interactions energy: -342.187 where: short stacking energy: -149.356 Base-Backbone interact. energy: 0.120 local terms energy: -143.441409 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -36.940 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: 497 Temperature: 0.950000 Total energy: -450.655754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.655754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.655754 (E_RNA) where: Base-Base interactions energy: -305.346 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.647 local terms energy: -144.663238 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -42.907 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: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -423.848043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.848043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.848043 (E_RNA) where: Base-Base interactions energy: -292.534 where: short stacking energy: -137.579 Base-Backbone interact. energy: -1.009 local terms energy: -130.304469 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -443.910901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.910901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.910901 (E_RNA) where: Base-Base interactions energy: -299.827 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.307 local terms energy: -143.777336 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -379.693754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.693754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693754 (E_RNA) where: Base-Base interactions energy: -259.226 where: short stacking energy: -109.839 Base-Backbone interact. energy: -1.075 local terms energy: -119.392870 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -31.719 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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -335.574261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.574261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.574261 (E_RNA) where: Base-Base interactions energy: -216.925 where: short stacking energy: -105.017 Base-Backbone interact. energy: -0.457 local terms energy: -118.191927 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -263.501060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.501060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.501060 (E_RNA) where: Base-Base interactions energy: -155.048 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.843 local terms energy: -107.610124 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -321.771236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.771236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.771236 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -98.243 Base-Backbone interact. energy: -1.306 local terms energy: -92.609118 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -22.570 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: 497 Temperature: 1.300000 Total energy: -216.950604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.950604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.950604 (E_RNA) where: Base-Base interactions energy: -125.786 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.773 local terms energy: -90.391488 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -5.281 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: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -128.707248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.707248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.707248 (E_RNA) where: Base-Base interactions energy: -54.206 where: short stacking energy: -45.589 Base-Backbone interact. energy: 0.976 local terms energy: -75.476717 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: 0.425 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: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -488.828678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.828678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.828678 (E_RNA) where: Base-Base interactions energy: -330.883 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.095 local terms energy: -157.850991 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -41.726 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: 498 Temperature: 0.950000 Total energy: -460.270637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.270637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.270637 (E_RNA) where: Base-Base interactions energy: -307.623 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.002 local terms energy: -152.646384 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -445.100432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.100432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.100432 (E_RNA) where: Base-Base interactions energy: -297.805 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.122 local terms energy: -147.173532 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -413.906064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.906064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.906064 (E_RNA) where: Base-Base interactions energy: -275.602 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.822 local terms energy: -137.482080 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -395.615797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.615797 (E_RNA) where: Base-Base interactions energy: -263.477 where: short stacking energy: -122.555 Base-Backbone interact. energy: -0.679 local terms energy: -131.459099 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -369.004122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.004122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.004122 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.834 local terms energy: -122.693589 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -340.416526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.416526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.416526 (E_RNA) where: Base-Base interactions energy: -231.243 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.290 local terms energy: -108.882850 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -19.929 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -231.451143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.451143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.451143 (E_RNA) where: Base-Base interactions energy: -126.734 where: short stacking energy: -65.091 Base-Backbone interact. energy: 0.539 local terms energy: -105.256258 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -214.531589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.531589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.531589 (E_RNA) where: Base-Base interactions energy: -116.002 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.406 local terms energy: -98.123397 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.146 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: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -130.959850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.959850 (E_RNA) where: Base-Base interactions energy: -52.570 where: short stacking energy: -34.222 Base-Backbone interact. energy: -0.449 local terms energy: -77.941466 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -1.610 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -486.546893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.546893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.546893 (E_RNA) where: Base-Base interactions energy: -339.735 where: short stacking energy: -143.411 Base-Backbone interact. energy: 0.776 local terms energy: -147.587514 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -455.239772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.239772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.239772 (E_RNA) where: Base-Base interactions energy: -309.048 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.240 local terms energy: -145.951740 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -442.376956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.376956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.376956 (E_RNA) where: Base-Base interactions energy: -306.116 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.339 local terms energy: -135.921882 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -40.050 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: 499 Temperature: 1.050000 Total energy: -388.285717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.285717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.285717 (E_RNA) where: Base-Base interactions energy: -261.639 where: short stacking energy: -119.408 Base-Backbone interact. energy: -0.226 local terms energy: -126.421009 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -404.335645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.335645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.335645 (E_RNA) where: Base-Base interactions energy: -277.315 where: short stacking energy: -122.419 Base-Backbone interact. energy: 0.752 local terms energy: -127.772959 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -353.979693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.979693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.979693 (E_RNA) where: Base-Base interactions energy: -239.034 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.370 local terms energy: -114.575417 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -23.857 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: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -393.155856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.155856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.155856 (E_RNA) where: Base-Base interactions energy: -266.622 where: short stacking energy: -119.203 Base-Backbone interact. energy: 0.333 local terms energy: -126.867104 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -32.512 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -226.082025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.082025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.082025 (E_RNA) where: Base-Base interactions energy: -120.044 where: short stacking energy: -61.471 Base-Backbone interact. energy: -1.378 local terms energy: -104.659797 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -239.056446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.056446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.056446 (E_RNA) where: Base-Base interactions energy: -132.179 where: short stacking energy: -64.809 Base-Backbone interact. energy: -1.198 local terms energy: -105.679767 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -9.161 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: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -129.217150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.217150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.217150 (E_RNA) where: Base-Base interactions energy: -37.614 where: short stacking energy: -25.551 Base-Backbone interact. energy: -1.090 local terms energy: -90.513217 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: 7.482 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: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -482.174242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.174242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.174242 (E_RNA) where: Base-Base interactions energy: -341.339 where: short stacking energy: -148.841 Base-Backbone interact. energy: 1.982 local terms energy: -142.817026 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -447.230571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.230571 (E_RNA) where: Base-Base interactions energy: -298.157 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.170 local terms energy: -148.903670 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -44.249 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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -448.125908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.125908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.125908 (E_RNA) where: Base-Base interactions energy: -294.944 where: short stacking energy: -129.415 Base-Backbone interact. energy: -0.049 local terms energy: -153.131954 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -397.667532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.667532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.667532 (E_RNA) where: Base-Base interactions energy: -267.342 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.052 local terms energy: -130.273439 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -34.375 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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -398.153554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.153554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.153554 (E_RNA) where: Base-Base interactions energy: -278.917 where: short stacking energy: -134.310 Base-Backbone interact. energy: 0.085 local terms energy: -119.321093 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -367.362331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.362331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.362331 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.733 local terms energy: -118.205368 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -28.305 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: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -409.844292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.844292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.844292 (E_RNA) where: Base-Base interactions energy: -269.509 where: short stacking energy: -113.382 Base-Backbone interact. energy: -0.160 local terms energy: -140.175510 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -229.820209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.820209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.820209 (E_RNA) where: Base-Base interactions energy: -128.201 where: short stacking energy: -73.855 Base-Backbone interact. energy: -0.253 local terms energy: -101.365839 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -194.920603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.920603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.920603 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -55.088 Base-Backbone interact. energy: -0.329 local terms energy: -70.571178 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -115.569441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.569441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.569441 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -40.110 Base-Backbone interact. energy: -0.391 local terms energy: -72.135273 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: 4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -481.058071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.058071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058071 (E_RNA) where: Base-Base interactions energy: -333.906 where: short stacking energy: -143.097 Base-Backbone interact. energy: 0.981 local terms energy: -148.133047 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -460.580158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.580158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.580158 (E_RNA) where: Base-Base interactions energy: -299.245 where: short stacking energy: -140.718 Base-Backbone interact. energy: 0.569 local terms energy: -161.904759 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -443.292197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.292197 (E_RNA) where: Base-Base interactions energy: -302.442 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.583 local terms energy: -140.267731 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -399.457694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.457694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.457694 (E_RNA) where: Base-Base interactions energy: -269.141 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.464 local terms energy: -129.852706 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -417.099970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.099970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.099970 (E_RNA) where: Base-Base interactions energy: -275.945 where: short stacking energy: -119.108 Base-Backbone interact. energy: 1.573 local terms energy: -142.728121 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -393.831299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.831299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.831299 (E_RNA) where: Base-Base interactions energy: -267.302 where: short stacking energy: -120.439 Base-Backbone interact. energy: 0.491 local terms energy: -127.020073 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -14.564 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: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -330.246948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.246948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.246948 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.232 local terms energy: -105.241897 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -21.411 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: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -188.674510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.674510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.674510 (E_RNA) where: Base-Base interactions energy: -103.117 where: short stacking energy: -59.495 Base-Backbone interact. energy: -0.329 local terms energy: -85.229170 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: 0.061 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: 501 Temperature: 1.300000 Total energy: -224.486500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.486500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.486500 (E_RNA) where: Base-Base interactions energy: -117.417 where: short stacking energy: -75.197 Base-Backbone interact. energy: -0.110 local terms energy: -106.958675 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -128.225423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.225423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.225423 (E_RNA) where: Base-Base interactions energy: -53.575 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.222 local terms energy: -74.428356 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: 2.096 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21986342 moves confirmed later: 24374939 all moves confirmed: 46361281 percent of confirmed moves: 5.795160 current total energy: -408.421957 recalc. total energy: -408.421957 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19823747 moves confirmed later: 21549679 all moves confirmed: 41373426 percent of confirmed moves: 5.171678 current total energy: -465.499444 recalc. total energy: -465.499444 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20747584 moves confirmed later: 22688054 all moves confirmed: 43435638 percent of confirmed moves: 5.429455 current total energy: -385.834920 recalc. total energy: -385.834920 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27196919 moves confirmed later: 31073434 all moves confirmed: 58270353 percent of confirmed moves: 7.283794 current total energy: -345.432264 recalc. total energy: -345.432264 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 33557080 moves confirmed later: 39447466 all moves confirmed: 73004546 percent of confirmed moves: 9.125568 current total energy: -373.550506 recalc. total energy: -373.550506 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 36213810 moves confirmed later: 42908960 all moves confirmed: 79122770 percent of confirmed moves: 9.890346 current total energy: -321.877949 recalc. total energy: -321.877949 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18603163 moves confirmed later: 20035839 all moves confirmed: 38639002 percent of confirmed moves: 4.829875 current total energy: -280.939813 recalc. total energy: -280.939813 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 33979139 moves confirmed later: 39977717 all moves confirmed: 73956856 percent of confirmed moves: 9.244607 current total energy: -128.832962 recalc. total energy: -128.832962 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 43754408 moves confirmed later: 52696828 all moves confirmed: 96451236 percent of confirmed moves: 12.056404 current total energy: -59.579067 recalc. total energy: -59.579067 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 41871394 moves confirmed later: 50218059 all moves confirmed: 92089453 percent of confirmed moves: 11.511182 current total energy: -154.345868 recalc. total energy: -154.345868 out arg RESULTS//1/professor-cdbe7846_01 Time of doing 8000000 iterations: 6288.922 seconds